(2R)-2-phenyl-2-sulfoacetic acid

• ChemBase ID: 1636
• Molecular Formular: C8H8O5S
• Molecular Mass: 216.21112
• Monoisotopic Mass: 216.00924436
• SMILES: c1ccc(cc1)[C@H](C(=O)O)S(=O)(=O)O
• Canonical SMILES: OC(=O)[C@H](S(=O)(=O)O)c1ccccc1
• InChI: InChI=1S/C8H8O5S/c9-8(10)7(14(11,12)13)6-4-2-1-3-5-6/h1-5,7H,(H,9,10)(H,11,12,13)/t7-/m1/s1
• InChIKey: USNMCXDGQQVYSW-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-phenyl-2-sulfoacetic acid
• IUPAC Traditional name: (R)-phenyl(sulfo)acetic acid
• Synonyms: RU79256

Database IDs

• PubChem SID: 160965093; 46506555
• PubChem CID: 447536

CALCULATED PROPERTIES

JChem

• Acid pKa: -1.2709196
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.5347192
• LogD (pH = 7.4): -4.8637033
• Log P: 0.9106068
• Molar Refractivity: 47.3454 cm^3
• Polarizability: 19.298845 Å^3
• Polar Surface Area: 91.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.26
• LOG S: -1.95
• Solubility (Water): 2.41e+00 g/l

DETAILS

DrugBank - DB01866

Drug information: experimental