6-(4-methanesulfonylphenyl)quinoline

• ChemBase ID: 594060
• Molecular Formular: C16H13NO2S
• Molecular Mass: 283.34492
• Monoisotopic Mass: 283.06669966
• SMILES: S(=O)(=O)(c1ccc(c2cc3c(nccc3)cc2)cc1)C
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)c1ccc2c(c1)cccn2
• InChI: InChI=1S/C16H13NO2S/c1-20(18,19)15-7-4-12(5-8-15)13-6-9-16-14(11-13)3-2-10-17-16/h2-11H,1H3
• InChIKey: AMINFLIMHUBWKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-methanesulfonylphenyl)quinoline
• IUPAC Traditional name: 6-(4-methanesulfonylphenyl)quinoline
• Synonyms: 6-[4-(methylsulfonyl)phenyl]quinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.698778
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.584862
• LogD (pH = 7.4): 2.6179936
• Log P: 2.6184344
• Molar Refractivity: 79.1191 cm^3
• Polarizability: 33.945705 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: 2.06
• LOG S: -3.03
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 2