2-(3-chloro-4-methoxyphenyl)-5-(methanesulfonylmethyl)pyridine

• ChemBase ID: 830887
• Molecular Formular: C14H14ClNO3S
• Molecular Mass: 311.78386
• Monoisotopic Mass: 311.03829199
• SMILES: S(=O)(=O)(Cc1cnc(c2cc(c(cc2)OC)Cl)cc1)C
• Canonical SMILES: COc1ccc(cc1Cl)c1ccc(cn1)CS(=O)(=O)C
• InChI: InChI=1S/C14H14ClNO3S/c1-19-14-6-4-11(7-12(14)15)13-5-3-10(8-16-13)9-20(2,17)18/h3-8H,9H2,1-2H3
• InChIKey: ZKJUWBKOCLXIHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.984484
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.81971
• LogD (pH = 7.4): 1.8372388
• Log P: 1.8374673
• Molar Refractivity: 78.9379 cm^3
• Polarizability: 32.63158 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.43
• LOG S: -2.69
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 4