2-(2,5-dimethylphenyl)-5-(methanesulfonylmethyl)pyridine

• ChemBase ID: 650428
• Molecular Formular: C15H17NO2S
• Molecular Mass: 275.36598
• Monoisotopic Mass: 275.09799979
• SMILES: S(=O)(=O)(Cc1cnc(c2c(ccc(c2)C)C)cc1)C
• Canonical SMILES: Cc1ccc(c(c1)c1ccc(cn1)CS(=O)(=O)C)C
• InChI: InChI=1S/C15H17NO2S/c1-11-4-5-12(2)14(8-11)15-7-6-13(9-16-15)10-19(3,17)18/h4-9H,10H2,1-3H3
• InChIKey: JQQDLNVPAWOSRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.980158
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4084015
• LogD (pH = 7.4): 2.4178152
• Log P: 2.4179366
• Molar Refractivity: 77.7523 cm^3
• Polarizability: 31.77366 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: 2.02
• LOG S: -2.93
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 3