Record Information
Version2.0
Creation Date2012-07-30 14:55:17 -0600
Update Date2015-06-03 17:21:08 -0600
Secondary Accession Numbers
  • ECMDB21313
Identification
Name:Butanesulfonate
Description:Butanesulfonate is a member of the chemical class known as Sulfonic Acids. These are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R = H).
Structure
Thumb
Synonyms:
  • 1-Butane sulfonate
  • 1-Butane sulfonic acid
  • 1-Butane sulphonate
  • 1-Butane sulphonic acid
  • 1-Butanesulfonate
  • 1-Butanesulfonic acid
  • 1-Butanesulphonate
  • 1-Butanesulphonic acid
  • Butane-1-sulfonate
  • Butane-1-sulfonic acid
  • Butane-1-sulphonate
  • Butane-1-sulphonic acid
  • Butanesulfonate
  • Butanesulfonic acid
  • Butanesulphonate
  • Butanesulphonic acid
  • N-Butyl-1-sulfonate
  • N-Butyl-1-sulfonic acid
  • N-Butyl-1-sulphonate
  • N-Butyl-1-sulphonic acid
Chemical Formula:C4H9O3S
Weight:Average: 137.177
Monoisotopic: 137.027239844
InChI Key:QDHFHIQKOVNCNC-UHFFFAOYSA-M
InChI:InChI=1S/C4H10O3S/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H,5,6,7)/p-1
CAS number:Not Available
IUPAC Name:butane-1-sulfonate
Traditional IUPAC Name:1-butanesulfonate
SMILES:CCCCS([O-])(=O)=O
Chemical Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as organosulfonic acids. These are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom).
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganic acids and derivatives
Sub ClassOrganic sulfonic acids and derivatives
Direct ParentOrganosulfonic acids
Alternative Parents
Substituents
  • Alkanesulfonic acid
  • Sulfonyl
  • Organosulfonic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organic anion
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
State:Not Available
Charge:-1
Melting point:Not Available
Experimental Properties:
PropertyValueSource
Predicted Properties
PropertyValueSource
Water Solubility46.7 mg/mLALOGPS
logP0.32ALOGPS
logP0.52ChemAxon
logS-0.52ALOGPS
pKa (Strongest Acidic)-0.87ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area57.2 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity29.41 m3·mol-1ChemAxon
Polarizability13.12 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations:Cytoplasm
Reactions:
SMPDB Pathways:
sulfur metabolism (butanesulfonate)PW000923 Pw000923Pw000923 greyscalePw000923 simple
KEGG Pathways:Not Available
EcoCyc Pathways:Not Available
Concentrations
Not Available
Spectra
Spectra:
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1900000000-68968d358503b7013c24View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4r-9700000000-29323b2331c0100a9ed3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-7c450e80c53528f73986View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-2900000000-a76d5d11c4b69d566f5bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052r-9600000000-c7b523ac496ba6bedfe0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a5c-9100000000-cc9847303f411c85065cView in MoNA
References
References:Not Available
Synthesis Reference:Not Available
Material Safety Data Sheet (MSDS)Not Available
External Links:
ResourceLink
CHEBI ID61911
HMDB IDNot Available
Pubchem Compound ID3704751
Kegg IDNot Available
ChemSpider ID2936321
Wikipedia IDNot Available
BioCyc IDCPD-3744
EcoCyc IDCPD-3744

Enzymes

General function:
Involved in alkanesulfonate monooxygenase activity
Specific function:
Involved in desulfonation of aliphatic sulfonates. Catalyzes the conversion of pentanesulfonic acid to sulfite and pentaldehyde and is able to desulfonate a wide range of sulfonated substrates including C-2 to C-10 unsubstituted linear alkanesulfonates, substituted ethanesulfonic acids and sulfonated buffers
Gene Name:
ssuD
Uniprot ID:
P80645
Molecular weight:
41736
Reactions
An alkanesufonate (R-CH(2)-SO(3)H) + FMNH(2) + O(2) = an aldehyde (R-CHO) + FMN + sulfite + H(2)O.
General function:
Involved in transporter activity
Specific function:
Part of a binding-protein-dependent transport system for aliphatic sulfonates. Probably responsible for the translocation of the substrate across the membrane
Gene Name:
ssuC
Uniprot ID:
P75851
Molecular weight:
28925
General function:
Involved in transporter activity
Specific function:
Part of a binding-protein-dependent transport system for taurine. Probably responsible for the translocation of the substrate across the membrane
Gene Name:
tauC
Uniprot ID:
Q47539
Molecular weight:
29812
General function:
Involved in sulfur compound metabolic process
Specific function:
Part of a binding-protein-dependent transport system for aliphatic sulfonates. Putative binding protein
Gene Name:
ssuA
Uniprot ID:
P75853
Molecular weight:
34557
General function:
Involved in nucleotide binding
Specific function:
Part of the ABC transporter complex TauABC involved in taurine import. Responsible for energy coupling to the transport system
Gene Name:
tauB
Uniprot ID:
Q47538
Molecular weight:
28297
Reactions
ATP + H(2)O + taurine(Out) = ADP + phosphate + taurine(In).
General function:
Involved in transporter activity
Specific function:
Part of a binding-protein-dependent transport system for taurine
Gene Name:
tauA
Uniprot ID:
Q47537
Molecular weight:
34266
General function:
Involved in nucleotide binding
Specific function:
Part of the ABC transporter complex SsuABC involved in aliphatic sulfonates import. Responsible for energy coupling to the transport system (Probable)
Gene Name:
ssuB
Uniprot ID:
P0AAI1
Molecular weight:
27738

Transporters

General function:
Involved in transporter activity
Specific function:
Part of a binding-protein-dependent transport system for aliphatic sulfonates. Probably responsible for the translocation of the substrate across the membrane
Gene Name:
ssuC
Uniprot ID:
P75851
Molecular weight:
28925
General function:
Involved in transporter activity
Specific function:
Part of a binding-protein-dependent transport system for taurine. Probably responsible for the translocation of the substrate across the membrane
Gene Name:
tauC
Uniprot ID:
Q47539
Molecular weight:
29812
General function:
Involved in sulfur compound metabolic process
Specific function:
Part of a binding-protein-dependent transport system for aliphatic sulfonates. Putative binding protein
Gene Name:
ssuA
Uniprot ID:
P75853
Molecular weight:
34557
General function:
Involved in transporter activity
Specific function:
Non-specific porin
Gene Name:
ompN
Uniprot ID:
P77747
Molecular weight:
41220
General function:
Involved in transporter activity
Specific function:
Uptake of inorganic phosphate, phosphorylated compounds, and some other negatively charged solutes
Gene Name:
phoE
Uniprot ID:
P02932
Molecular weight:
38922
General function:
Involved in transporter activity
Specific function:
OmpF is a porin that forms passive diffusion pores which allow small molecular weight hydrophilic materials across the outer membrane. It is also a receptor for the bacteriophage T2
Gene Name:
ompF
Uniprot ID:
P02931
Molecular weight:
39333
General function:
Involved in nucleotide binding
Specific function:
Part of the ABC transporter complex TauABC involved in taurine import. Responsible for energy coupling to the transport system
Gene Name:
tauB
Uniprot ID:
Q47538
Molecular weight:
28297
Reactions
ATP + H(2)O + taurine(Out) = ADP + phosphate + taurine(In).
General function:
Involved in transporter activity
Specific function:
Part of a binding-protein-dependent transport system for taurine
Gene Name:
tauA
Uniprot ID:
Q47537
Molecular weight:
34266
General function:
Involved in nucleotide binding
Specific function:
Part of the ABC transporter complex SsuABC involved in aliphatic sulfonates import. Responsible for energy coupling to the transport system (Probable)
Gene Name:
ssuB
Uniprot ID:
P0AAI1
Molecular weight:
27738
General function:
Involved in transporter activity
Specific function:
Forms passive diffusion pores which allow small molecular weight hydrophilic materials across the outer membrane
Gene Name:
ompC
Uniprot ID:
P06996
Molecular weight:
40368