(R)-phenylmethanesulfinic acid

• ChemBase ID: 2988
• Molecular Formular: C7H8O2S
• Molecular Mass: 156.20222
• Monoisotopic Mass: 156.0245005
• SMILES: O[S@@](=O)Cc1ccccc1
• Canonical SMILES: O[S@@](=O)Cc1ccccc1
• InChI: InChI=1S/C7H8O2S/c8-10(9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,8,9)
• InChIKey: NVSONFIVLCXXDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (R)-phenylmethanesulfinic acid
• IUPAC Traditional name: @benzylsulfinic acid
• Synonyms: Benzylsulfinic Acid

Database IDs

• PubChem SID: 46507289; 160966435
• PubChem CID: 3311411

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 0.08822066
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.088293
• LogD (pH = 7.4): -1.0885961
• Log P: 1.1752
• Molar Refractivity: 40.2386 cm^3
• Polarizability: 16.225063 Å^3
• Polar Surface Area: 37.3 Å^2

ALOGPS 2.1

• Solubility (Water): 8.47e+00 g/l
• Log P: 0.64
• LOG S: -1.27

DETAILS

DrugBank - DB03297

Drug information: experimental