2-sulfoacetic acid

• ChemBase ID: 147742
• Molecular Formular: C2H4O5S
• Molecular Mass: 140.11516
• Monoisotopic Mass: 139.97794423
• SMILES: C(C(=O)O)S(=O)(=O)O
• Canonical SMILES: OC(=O)CS(=O)(=O)O
• InChI: InChI=1S/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7)
• InChIKey: AGGIJOLULBJGTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-sulfoacetic acid
• IUPAC Traditional name: sulfoacetic acid
• Synonyms: Sulfoacetic acid; 磺基乙酸

Database IDs

• CAS Number: 123-43-3
• EC Number: 204-627-2
• MDL Number: MFCD00007521
• PubChem SID: 24854584; 162241925
• PubChem CID: 31257

CALCULATED PROPERTIES

• Acid pKa: -1.7703865
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.9285026
• LogD (pH = 7.4): -6.8845963
• Log P: -1.0258226
• Molar Refractivity: 22.9875 cm^3
• Polarizability: 10.014304 Å^3
• Polar Surface Area: 91.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81-88 °C(lit.)

Safety Information

• RTECS: AJ4900000
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34-36/37
• Safety Statements: 26-27-28-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H312-H314-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Grade: technical grade
• Linear Formula: HO3SCH2CO2H

DETAILS

Sigma Aldrich - 242802

Packaging
5 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 242802.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.