2-[4-chloro-3-(trifluoromethyl)phenyl]-5-(methanesulfonylmethyl)pyridine

• ChemBase ID: 786395
• Molecular Formular: C14H11ClF3NO2S
• Molecular Mass: 349.7558496
• Monoisotopic Mass: 349.01511194
• SMILES: c1(C(F)(F)F)cc(c2ncc(CS(=O)(=O)C)cc2)ccc1Cl
• Canonical SMILES: Clc1ccc(cc1C(F)(F)F)c1ccc(cn1)CS(=O)(=O)C
• InChI: InChI=1S/C14H11ClF3NO2S/c1-22(20,21)8-9-2-5-13(19-7-9)10-3-4-12(15)11(6-10)14(16,17)18/h2-7H,8H2,1H3
• InChIKey: ROVYFEYHXXMGMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-chloro-3-(trifluoromethyl)phenyl]-5-(methanesulfonylmethyl)pyridine
• IUPAC Traditional name: 2-[4-chloro-3-(trifluoromethyl)phenyl]-5-(methanesulfonylmethyl)pyridine
• Synonyms: 2-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(methylsulfonyl)methyl]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.972446
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8584523
• LogD (pH = 7.4): 2.8728008
• Log P: 2.872987
• Molar Refractivity: 78.4484 cm^3
• Polarizability: 31.215403 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.78
• LOG S: -4.12
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 4