ethyl 4-chloro-2-methanesulfinyl-8-(trifluoromethyl)quinoline-3-carboxylate

• ChemBase编号: 95939
• 分子式: C14H11ClF3NO3S
• 平均质量: 365.7552496
• 单一同位素质量: 365.01002656
• SMILES: n1c(c(c(c2cccc(c12)C(F)(F)F)Cl)C(=O)OCC)S(=O)C
• Canonical SMILES: CCOC(=O)c1c(nc2c(c1Cl)cccc2C(F)(F)F)S(=O)C
• InChI: InChI=1S/C14H11ClF3NO3S/c1-3-22-13(20)9-10(15)7-5-4-6-8(14(16,17)18)11(7)19-12(9)23(2)21/h4-6H,3H2,1-2H3
• InChIKey: XXPVZFVXSGUBLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-chloro-2-methanesulfinyl-8-(trifluoromethyl)quinoline-3-carboxylate
• IUPAC传统名: ethyl 4-chloro-2-methanesulfinyl-8-(trifluoromethyl)quinoline-3-carboxylate
• 别名: ethyl 4-chloro-2-(methylsulphinyl)-8-(trifluoromethyl)quinoline-3-carboxylate

登记号

• MDL号: MFCD00274913
• PubChem SID: 162082588
• PubChem CID: 2780672

理论计算性质

• Acid pKa: 18.90871
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3009508
• LogD (pH = 7.4): 3.3009508
• Log P: 3.3009508
• 摩尔折射率: 82.2068 cm^3
• 极化性: 31.755259 Å^3
• 极化表面积: 56.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true