(R)-2-phenylbenzene-1-sulfinic acid

• ChemBase ID: 5127
• Molecular Formular: C12H10O2S
• Molecular Mass: 218.2716
• Monoisotopic Mass: 218.04015056
• SMILES: c1c(c(ccc1)[S@](=O)O)c1ccccc1
• Canonical SMILES: O[S@@](=O)c1ccccc1c1ccccc1
• InChI: InChI=1S/C12H10O2S/c13-15(14)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,(H,13,14)
• InChIKey: LZCLZDCSBDVAOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (R)-2-phenylbenzene-1-sulfinic acid
• IUPAC Traditional name: (R)-2-phenylbenzenesulfinic acid
• Synonyms: 1,1'-BIPHENYL-2-SULFINIC ACID

Database IDs

• PubChem SID: 160968557; 99443954
• PubChem CID: 9543498

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.96002424
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.21015412
• LogD (pH = 7.4): 0.20723423
• Log P: 2.5835958
• Molar Refractivity: 62.3403 cm^3
• Polarizability: 25.330652 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.29
• LOG S: -2.11
• Solubility (Water): 1.69e+00 g/l

DETAILS

DrugBank - DB07483

Drug information: experimental