4-(4-methanesulfonylphenyl)-8-(trifluoromethyl)quinoline

• ChemBase编号: 821597
• 分子式: C17H12F3NO2S
• 平均质量: 351.3428896
• 单一同位素质量: 351.05408429
• SMILES: c1(C(F)(F)F)c2c(c(c3ccc(S(=O)(=O)C)cc3)ccn2)ccc1
• Canonical SMILES: FC(c1cccc2c1nccc2c1ccc(cc1)S(=O)(=O)C)(F)F
• InChI: InChI=1S/C17H12F3NO2S/c1-24(22,23)12-7-5-11(6-8-12)13-9-10-21-16-14(13)3-2-4-15(16)17(18,19)20/h2-10H,1H3
• InChIKey: IUORWZRWHGZIPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methanesulfonylphenyl)-8-(trifluoromethyl)quinoline
• IUPAC传统名: 4-(4-methanesulfonylphenyl)-8-(trifluoromethyl)quinoline
• 别名: 4-[4-(methylsulfonyl)phenyl]-8-(trifluoromethyl)quinoline

理论计算性质

JChem

• Acid pKa: 19.696302
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.495042
• LogD (pH = 7.4): 3.4962673
• Log P: 3.4962828
• 摩尔折射率: 85.0928 cm^3
• 极化性: 34.78931 Å^3
• 极化表面积: 47.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.93
• 极化表面积: 47.03 Å^2
• 可自由旋转的化学键: 2