3-[3-(4-methanesulfonylphenyl)propyl]pyridine

• ChemBase ID: 846429
• Molecular Formular: C15H17NO2S
• Molecular Mass: 275.36598
• Monoisotopic Mass: 275.09799979
• SMILES: S(=O)(=O)(c1ccc(cc1)CCCc1cnccc1)C
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)CCCc1cccnc1
• InChI: InChI=1S/C15H17NO2S/c1-19(17,18)15-9-7-13(8-10-15)4-2-5-14-6-3-11-16-12-14/h3,6-12H,2,4-5H2,1H3
• InChIKey: AZZWCLNWFQVEEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(4-methanesulfonylphenyl)propyl]pyridine
• IUPAC Traditional name: 3-[3-(4-methanesulfonylphenyl)propyl]pyridine
• Synonyms: 3-{3-[4-(methylsulfonyl)phenyl]propyl}pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.714643
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2940037
• LogD (pH = 7.4): 2.571245
• Log P: 2.5768132
• Molar Refractivity: 76.8439 cm^3
• Polarizability: 30.368887 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.87
• LOG S: -1.51
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 5