2-{[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}-N-(4-fluorophenyl)acetamide

• ChemBase编号: 95276
• 分子式: C15H9ClF4N2O3S
• 平均质量: 408.7551728
• 单一同位素质量: 407.99585372
• SMILES: [N+](=O)(c1cc(c(cc1SCC(=O)Nc1ccc(cc1)F)Cl)C(F)(F)F)[O-]
• Canonical SMILES: O=C(Nc1ccc(cc1)F)CSc1cc(Cl)c(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C15H9ClF4N2O3S/c16-11-6-13(12(22(24)25)5-10(11)15(18,19)20)26-7-14(23)21-9-3-1-8(17)2-4-9/h1-6H,7H2,(H,21,23)
• InChIKey: VTUBTOOISADVLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}-N-(4-fluorophenyl)acetamide
• IUPAC传统名: 2-{[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}-N-(4-fluorophenyl)acetamide
• 别名: N1-(4-fluorophenyl)-2-{[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]thio}acetamide

登记号

• MDL号: MFCD00218150
• PubChem SID: 162081926
• PubChem CID: 2779483

理论计算性质

• Acid pKa: 13.858351
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.7669935
• LogD (pH = 7.4): 4.7669935
• Log P: 4.7669935
• 摩尔折射率: 91.646 cm^3
• 极化性: 32.768215 Å^3
• 极化表面积: 74.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true