potassium 2-sulfanylethane-1-sulfonate

• ChemBase ID: 153223
• Molecular Formular: C2H5KO3S2
• Molecular Mass: 180.2876
• Monoisotopic Mass: 179.9317177
• SMILES: C(CS(=O)(=O)[O-])S.[K+]
• Canonical SMILES: SCCS(=O)(=O)[O-].[K+]
• InChI: InChI=1S/C2H6O3S2.K/c3-7(4,5)2-1-6;/h6H,1-2H2,(H,3,4,5);/q;+1/p-1
• InChIKey: XXZMREMZWJKGRQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 2-sulfanylethane-1-sulfonate
• IUPAC Traditional name: potassium 2-mercaptoethanesulfonate
• Synonyms: Coenzyme M potassium salt; 2-Mercaptoethanesulfonic acid potassium salt; Potassium 2-mercaptoethanesulfonate; 2-巯基乙磺酸 钾盐

Database IDs

• CAS Number: 126397-51-1
• MDL Number: MFCD17215943
• PubChem SID: 162247362
• PubChem CID: 23720467

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7792103
• LogD (pH = 7.4): -2.7799933
• Log P: -0.40282443
• Molar Refractivity: 28.0085 cm^3
• Polarizability: 12.130931 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: -1.1570375

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: ≥95% (T)
• Linear Formula: HSCH2CH2SO3K

DETAILS

Sigma Aldrich - 30153

Biochem/physiol Actions
Metabolite in microbial metabolism in diverse environments and methane metabolism ; methanogens use 2-mercaptoethanesulfonate (CoM; coenzyme M) as the terminal methyl carrier in methano-genesis; can be determined with chemiluminescence detection by flow injection analysis1.