2,3,5,6-tetrafluoro-4-({[(2,3,4-trifluorophenyl)carbamoyl]methyl}sulfanyl)benzoic acid

• ChemBase编号: 95394
• 分子式: C15H6F7NO3S
• 平均质量: 413.2668624
• 单一同位素质量: 412.9956616
• SMILES: S(c1c(c(c(c(c1F)F)C(=O)O)F)F)CC(=O)Nc1ccc(c(c1F)F)F
• Canonical SMILES: O=C(Nc1ccc(c(c1F)F)F)CSc1c(F)c(F)c(c(c1F)F)C(=O)O
• InChI: InChI=1S/C15H6F7NO3S/c16-4-1-2-5(9(18)8(4)17)23-6(24)3-27-14-12(21)10(19)7(15(25)26)11(20)13(14)22/h1-2H,3H2,(H,23,24)(H,25,26)
• InChIKey: LPHPFODSWDZWBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,5,6-tetrafluoro-4-({[(2,3,4-trifluorophenyl)carbamoyl]methyl}sulfanyl)benzoic acid
• IUPAC传统名: 2,3,5,6-tetrafluoro-4-({[(2,3,4-trifluorophenyl)carbamoyl]methyl}sulfanyl)benzoic acid
• 别名: 2,3,5,6-tetrafluoro-4-{[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]thio}benzoic acid

登记号

• MDL号: MFCD00177874
• PubChem SID: 162082043
• PubChem CID: 2779695

理论计算性质

• Acid pKa: 1.9911969
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6407933
• LogD (pH = 7.4): 0.3351087
• Log P: 3.8589108
• 摩尔折射率: 82.0974 cm^3
• 极化性: 29.01959 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true