(R)-benzenesulfinic acid

• ChemBase ID: 3489
• Molecular Formular: C6H6O2S
• Molecular Mass: 142.17564
• Monoisotopic Mass: 142.00885043
• SMILES: O[S@@](=O)c1ccccc1
• Canonical SMILES: O[S@@](=O)c1ccccc1
• InChI: InChI=1S/C6H6O2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H,7,8)
• InChIKey: JEHKKBHWRAXMCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (R)-benzenesulfinic acid
• IUPAC Traditional name: @benzenesulfonyl
• Synonyms: Benzenesulfonyl

Database IDs

• PubChem SID: 46507959; 160966928
• PubChem CID: 12057

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3594614
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.432648
• LogD (pH = 7.4): -1.4399347
• Log P: 0.9363703
• Molar Refractivity: 37.2041 cm^3
• Polarizability: 14.365933 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.52
• LOG S: -1.17
• Solubility (Water): 9.55e+00 g/l

DETAILS

DrugBank - DB03848

Drug information: experimental