8-(4-methanesulfonylphenyl)-2-methylquinolin-4-ol

• ChemBase ID: 703004
• Molecular Formular: C17H15NO3S
• Molecular Mass: 313.3709
• Monoisotopic Mass: 313.07726435
• SMILES: c12c(c(cc(n1)C)O)cccc2c1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: Cc1cc(O)c2c(n1)c(ccc2)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C17H15NO3S/c1-11-10-16(19)15-5-3-4-14(17(15)18-11)12-6-8-13(9-7-12)22(2,20)21/h3-10H,1-2H3,(H,18,19)
• InChIKey: NPWUCTCRRJUQQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(4-methanesulfonylphenyl)-2-methylquinolin-4-ol
• IUPAC Traditional name: 8-(4-methanesulfonylphenyl)-2-methylquinolin-4-ol
• Synonyms: 2-methyl-8-[4-(methylsulfonyl)phenyl]quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.722264
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4454637
• LogD (pH = 7.4): 2.4460258
• Log P: 2.4462392
• Molar Refractivity: 85.6915 cm^3
• Polarizability: 36.272167 Å^3
• Polar Surface Area: 67.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.07
• LOG S: -3.25
• Polar Surface Area: 67.26 Å^2
• Rotatable Bonds: 2