5-(4-methanesulfonylphenyl)-2-methylpyridine

• ChemBase ID: 373971
• Molecular Formular: C13H13NO2S
• Molecular Mass: 247.31282
• Monoisotopic Mass: 247.06669966
• SMILES: S(=O)(=O)(c1ccc(c2cnc(cc2)C)cc1)C
• Canonical SMILES: Cc1ccc(cn1)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C13H13NO2S/c1-10-3-4-12(9-14-10)11-5-7-13(8-6-11)17(2,15)16/h3-9H,1-2H3
• InChIKey: QOIJJWCKCBCCQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 19.695656
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1499802
• LogD (pH = 7.4): 1.3707002
• Log P: 1.3744775
• Molar Refractivity: 67.6324 cm^3
• Polarizability: 28.129549 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 0
• Log P: 1.51
• LOG S: -2.3