3-fluoro-2-(4-methanesulfonylphenyl)pyridine

• ChemBase ID: 642579
• Molecular Formular: C12H10FNO2S
• Molecular Mass: 251.2767032
• Monoisotopic Mass: 251.04162779
• SMILES: S(=O)(=O)(c1ccc(c2ncccc2F)cc1)C
• Canonical SMILES: Fc1cccnc1c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C12H10FNO2S/c1-17(15,16)10-6-4-9(5-7-10)12-11(13)3-2-8-14-12/h2-8H,1H3
• InChIKey: FUSNVYLQICMVSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-2-(4-methanesulfonylphenyl)pyridine
• IUPAC Traditional name: 3-fluoro-2-(4-methanesulfonylphenyl)pyridine
• Synonyms: 3-fluoro-2-[4-(methylsulfonyl)phenyl]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.680096
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7713355
• LogD (pH = 7.4): 1.7716554
• Log P: 1.7716596
• Molar Refractivity: 62.8853 cm^3
• Polarizability: 26.016075 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.43
• LOG S: -2.25
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 2