(R)-2-(2-hydroxyphenyl)benzene-1-sulfinic acid

• ChemBase ID: 5942
• Molecular Formular: C12H10O3S
• Molecular Mass: 234.271
• Monoisotopic Mass: 234.03506518
• SMILES: c1c(c(ccc1)[S@](=O)O)c1ccccc1O
• Canonical SMILES: Oc1ccccc1c1ccccc1[S@](=O)O
• InChI: InChI=1S/C12H10O3S/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)16(14)15/h1-8,13H,(H,14,15)
• InChIKey: HPKSNFTYZHYEKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (R)-2-(2-hydroxyphenyl)benzene-1-sulfinic acid
• IUPAC Traditional name: (R)-2-(2-hydroxyphenyl)benzenesulfinic acid
• Synonyms: 2'-HYDROXY-1,1'-BIPHENYL-2-SULFINIC ACID

Database IDs

• PubChem SID: 99444790; 160969367
• PubChem CID: 441161

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.8835901
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.09391527
• LogD (pH = 7.4): -0.098571554
• Log P: 2.2800303
• Molar Refractivity: 64.3212 cm^3
• Polarizability: 25.910656 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.1
• LOG S: -1.89
• Solubility (Water): 3.02e+00 g/l

DETAILS

DrugBank - DB08319

Drug information: experimental