4-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-nitrobenzene-1-sulfonamide

• ChemBase编号: 96186
• 分子式: C13H7Cl2F3N2O4S
• 平均质量: 415.1718896
• 单一同位素质量: 413.94556773
• SMILES: S(=O)(=O)(c1cc(c(cc1)Cl)[N+](=O)[O-])Nc1ccc(c(c1)C(F)(F)F)Cl
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Cl)S(=O)(=O)Nc1ccc(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C13H7Cl2F3N2O4S/c14-10-3-1-7(5-9(10)13(16,17)18)19-25(23,24)8-2-4-11(15)12(6-8)20(21)22/h1-6,19H
• InChIKey: WDWMVCMIRYZHKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-nitrobenzene-1-sulfonamide
• IUPAC传统名: 4-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-nitrobenzenesulfonamide
• 别名: N1-[4-chloro-3-(trifluoromethyl)phenyl]-4-chloro-3-nitro-1-benzenesulphonamide

登记号

• MDL号: MFCD01312976
• PubChem SID: 162082835
• PubChem CID: 2781099

理论计算性质

• Acid pKa: 7.541592
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4833546
• LogD (pH = 7.4): 4.285207
• Log P: 4.486833
• 摩尔折射率: 85.7982 cm^3
• 极化性: 32.43829 Å^3
• 极化表面积: 91.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true