2-sulfanylethane-1-sulfonic acid

• ChemBase ID: 155915
• Molecular Formular: C2H6O3S2
• Molecular Mass: 142.19724
• Monoisotopic Mass: 141.97583605
• SMILES: C(CS(=O)(=O)O)S
• Canonical SMILES: SCCS(=O)(=O)O
• InChI: InChI=1S/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5)
• InChIKey: ZNEWHQLOPFWXOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-sulfanylethane-1-sulfonic acid
• IUPAC Traditional name: HS-CoM
• Synonyms: 2-Mercaptoethanesulfonic acid solution; 2-巯基乙磺酸 溶液

Database IDs

• CAS Number: 3375-50-6
• MDL Number: MFCD00069179
• Beilstein Number: 1098878
• PubChem SID: 162250053; 24882825
• PubChem CID: 598

CALCULATED PROPERTIES

• Acid pKa: -1.1570375
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7792103
• LogD (pH = 7.4): -2.7799933
• Log P: -0.40282443
• Molar Refractivity: 29.1302 cm^3
• Polarizability: 12.248771 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.25 g/mL at 20 °C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 3

Product Information

• Concentration: 3.0 M±0.1 M in H2O (T)
• Grade: for protein sequence analysis
• Quality: ampule
• Linear Formula: HSCH2CH2SO3H

DETAILS

Sigma Aldrich - 63707

Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 63707.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.