2-oxo-3-sulfopropanoic acid

• ChemBase ID: 1914
• Molecular Formular: C3H4O6S
• Molecular Mass: 168.12526
• Monoisotopic Mass: 167.97285885
• SMILES: OC(=O)C(=O)CS(=O)(=O)O
• Canonical SMILES: OC(=O)C(=O)CS(=O)(=O)O
• InChI: InChI=1S/C3H4O6S/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H,7,8,9)
• InChIKey: BUTHMSUEBYPMKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-3-sulfopropanoic acid
• IUPAC Traditional name: sulfopyruvate
• Synonyms: Sulfopyruvate

Database IDs

• CAS Number: 98022-26-5
• PubChem SID: 46508494; 160965369
• PubChem CID: 440717

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -6.6357837
• Log P: -0.73660296
• Molar Refractivity: 28.3335 cm^3
• Polarizability: 12.011391 Å^3
• Polar Surface Area: 108.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: -1.7581956
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -6.293811

ALOGPS 2.1

• Log P: -1.54
• LOG S: -1.11
• Solubility (Water): 1.29e+01 g/l

DETAILS

DrugBank - DB02156

Drug information: experimental