(2R)-2-hydroxy-3-sulfopropanoic acid

• ChemBase ID: 2077
• Molecular Formular: C3H6O6S
• Molecular Mass: 170.14114
• Monoisotopic Mass: 169.98850891
• SMILES: O[C@@H](CS(=O)(=O)O)C(=O)O
• Canonical SMILES: OC(=O)[C@H](CS(=O)(=O)O)O
• InChI: InChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
• InChIKey: CQQGIWJSICOUON-REOHCLBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-hydroxy-3-sulfopropanoic acid
• IUPAC Traditional name: (2R)-3-sulfolactate
• Synonyms: (R)-2-Hydroxy-3-Sulfopropanoic Acid

Database IDs

• PubChem SID: 46508552; 160965531
• PubChem CID: 443250

CALCULATED PROPERTIES

JChem

• Acid pKa: -1.5807364
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -6.857473
• LogD (pH = 7.4): -7.6815667
• Log P: -1.8083467
• Molar Refractivity: 28.7775 cm^3
• Polarizability: 12.522436 Å^3
• Polar Surface Area: 111.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.84
• LOG S: -0.33
• Solubility (Water): 7.89e+01 g/l

DETAILS

DrugBank - DB02334

Drug information: experimental