3-chloro-2-(4-methanesulfonylphenyl)-5-methylpyridine

• ChemBase ID: 553291
• Molecular Formular: C13H12ClNO2S
• Molecular Mass: 281.75788
• Monoisotopic Mass: 281.02772731
• SMILES: S(=O)(=O)(c1ccc(c2ncc(cc2Cl)C)cc1)C
• Canonical SMILES: Cc1cnc(c(c1)Cl)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C13H12ClNO2S/c1-9-7-12(14)13(15-8-9)10-3-5-11(6-4-10)18(2,16)17/h3-8H,1-2H3
• InChIKey: FIUXTFPHFRFUEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.683798
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.744414
• LogD (pH = 7.4): 2.7463982
• Log P: 2.7464237
• Molar Refractivity: 72.5149 cm^3
• Polarizability: 30.005013 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: 1.99
• LOG S: -2.96
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 2