6-(4-methanesulfonylphenyl)pyridin-2-ol

• ChemBase ID: 497458
• Molecular Formular: C12H11NO3S
• Molecular Mass: 249.28564
• Monoisotopic Mass: 249.04596422
• SMILES: S(=O)(=O)(c1ccc(c2nc(O)ccc2)cc1)C
• Canonical SMILES: Oc1cccc(n1)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C12H11NO3S/c1-17(15,16)10-7-5-9(6-8-10)11-3-2-4-12(14)13-11/h2-8H,1H3,(H,13,14)
• InChIKey: GEMVLJSHKQPMHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-methanesulfonylphenyl)pyridin-2-ol
• IUPAC Traditional name: 6-(4-methanesulfonylphenyl)pyridin-2-ol
• Synonyms: 6-[4-(methylsulfonyl)phenyl]-2-pyridinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.658032
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9197954
• LogD (pH = 7.4): 1.9198254
• Log P: 1.9198499
• Molar Refractivity: 64.9633 cm^3
• Polarizability: 26.962505 Å^3
• Polar Surface Area: 67.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.53
• LOG S: -2.33
• Polar Surface Area: 67.26 Å^2
• Rotatable Bonds: 2