2-(carboxymethanesulfinyl)acetic acid

• ChemBase ID: 13024
• Molecular Formular: C4H6O5S
• Molecular Mass: 166.15244
• Monoisotopic Mass: 165.99359429
• SMILES: O=S(CC(=O)O)CC(=O)O
• Canonical SMILES: OC(=O)CS(=O)CC(=O)O
• InChI: InChI=1S/C4H6O5S/c5-3(6)1-10(9)2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
• InChIKey: AUKDKWLCVXCCBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(carboxymethanesulfinyl)acetic acid
• IUPAC Traditional name: tgaso
• Synonyms: Carboxymethanesulfinyl-acetic acid

Database IDs

• MDL Number: MFCD03042673
• PubChem SID: 160976331
• PubChem CID: 161772

CALCULATED PROPERTIES

• Acid pKa: 2.8276746
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -6.088566
• LogD (pH = 7.4): -8.408656
• Log P: -1.5387638
• Molar Refractivity: 32.7278 cm^3
• Polarizability: 13.089962 Å^3
• Polar Surface Area: 91.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false