N-[3,5-bis(trifluoromethyl)phenyl]-1-(diphenylphosphoroso)methanethioamide

• ChemBase编号: 95532
• 分子式: C21H14F6NOPS
• 平均质量: 473.3711402
• 单一同位素质量: 473.04379102
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(=S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: S=C(P(=O)(c1ccccc1)c1ccccc1)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C21H14F6NOPS/c22-20(23,24)14-11-15(21(25,26)27)13-16(12-14)28-19(31)30(29,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-13H,(H,28,31)
• InChIKey: UUHIEAQHGNHXHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3,5-bis(trifluoromethyl)phenyl]-1-(diphenylphosphoroso)methanethioamide
• IUPAC传统名: N-[3,5-bis(trifluoromethyl)phenyl]-1-(diphenylphosphoroso)methanethioamide
• 别名: N-[3,5-di(trifluoromethyl)phenyl]oxo(diphenyl)phosphoranecarbothioamide

登记号

• MDL号: MFCD00119202
• PubChem SID: 162082181
• PubChem CID: 2779927

理论计算性质

• Acid pKa: 5.24285
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 7.0286207
• LogD (pH = 7.4): 5.9471064
• Log P: 7.4585
• 摩尔折射率: 113.0275 cm^3
• 极化性: 41.473488 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false