N-[3,5-bis(trifluoromethyl)phenyl]-2-{[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}acetamide

• ChemBase编号: 95274
• 分子式: C17H8ClF9N2O3S
• 平均质量: 526.7606488
• 单一同位素质量: 525.98004479
• SMILES: [N+](=O)(c1cc(c(cc1SCC(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)Cl)C(F)(F)F)[O-]
• Canonical SMILES: O=C(Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)CSc1cc(Cl)c(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C17H8ClF9N2O3S/c18-11-5-13(12(29(31)32)4-10(11)17(25,26)27)33-6-14(30)28-9-2-7(15(19,20)21)1-8(3-9)16(22,23)24/h1-5H,6H2,(H,28,30)
• InChIKey: DNAOWIOVMDKXAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3,5-bis(trifluoromethyl)phenyl]-2-{[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}acetamide
• IUPAC传统名: N-[3,5-bis(trifluoromethyl)phenyl]-2-{[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}acetamide
• 别名: N1-[3,5-di(trifluoromethyl)phenyl]-2-{[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]thio}acetamide

登记号

• MDL号: MFCD00828635
• PubChem SID: 162081924
• PubChem CID: 2779479

理论计算性质

• Acid pKa: 13.224349
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 6.3799887
• LogD (pH = 7.4): 6.379988
• Log P: 6.3799887
• 摩尔折射率: 103.377 cm^3
• 极化性: 36.071274 Å^3
• 极化表面积: 74.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false