2-(3,5-difluorophenyl)-5-(methanesulfonylmethyl)pyridine

• ChemBase ID: 864132
• Molecular Formular: C13H11F2NO2S
• Molecular Mass: 283.2937464
• Monoisotopic Mass: 283.04785604
• SMILES: S(=O)(=O)(Cc1cnc(c2cc(cc(c2)F)F)cc1)C
• Canonical SMILES: Fc1cc(F)cc(c1)c1ccc(cn1)CS(=O)(=O)C
• InChI: InChI=1S/C13H11F2NO2S/c1-19(17,18)8-9-2-3-13(16-7-9)10-4-11(14)6-12(15)5-10/h2-7H,8H2,1H3
• InChIKey: KCOVKJHDMRWHPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-difluorophenyl)-5-(methanesulfonylmethyl)pyridine
• IUPAC Traditional name: 2-(3,5-difluorophenyl)-5-(methanesulfonylmethyl)pyridine
• Synonyms: 2-(3,5-difluorophenyl)-5-[(methylsulfonyl)methyl]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.941952
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6672745
• LogD (pH = 7.4): 1.6763803
• Log P: 1.6764977
• Molar Refractivity: 68.1027 cm^3
• Polarizability: 27.585323 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.18
• LOG S: -2.27
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 3