[4-(4-methanesulfonylphenyl)pyridin-2-yl]methanol

• ChemBase ID: 712795
• Molecular Formular: C13H13NO3S
• Molecular Mass: 263.31222
• Monoisotopic Mass: 263.06161428
• SMILES: S(=O)(=O)(c1ccc(c2cc(ncc2)CO)cc1)C
• Canonical SMILES: OCc1nccc(c1)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C13H13NO3S/c1-18(16,17)13-4-2-10(3-5-13)11-6-7-14-12(8-11)9-15/h2-8,15H,9H2,1H3
• InChIKey: IYIHVEDCKFJMPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(4-methanesulfonylphenyl)pyridin-2-yl]methanol
• IUPAC Traditional name: [4-(4-methanesulfonylphenyl)pyridin-2-yl]methanol
• Synonyms: {4-[4-(methylsulfonyl)phenyl]pyridin-2-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.163852
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5187986
• LogD (pH = 7.4): 0.55672204
• Log P: 0.5572294
• Molar Refractivity: 69.3346 cm^3
• Polarizability: 28.806938 Å^3
• Polar Surface Area: 67.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.02
• LOG S: -1.1
• Polar Surface Area: 67.26 Å^2
• Rotatable Bonds: 3