4-(4-methanesulfonylphenyl)-3-methylpyridine

• ChemBase ID: 752186
• Molecular Formular: C13H13NO2S
• Molecular Mass: 247.31282
• Monoisotopic Mass: 247.06669966
• SMILES: S(=O)(=O)(c1ccc(c2c(cncc2)C)cc1)C
• Canonical SMILES: Cc1cnccc1c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C13H13NO2S/c1-10-9-14-8-7-13(10)11-3-5-12(6-4-11)17(2,15)16/h3-9H,1-2H3
• InChIKey: GRRCICCYRZVNPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.697725
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5451316
• LogD (pH = 7.4): 1.7528523
• Log P: 1.7565287
• Molar Refractivity: 68.0821 cm^3
• Polarizability: 28.128267 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: 1.21
• LOG S: -2.04
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 2