1-(diphenylphosphoroso)-N-[4-(trifluoromethyl)phenyl]methanethioamide

• ChemBase编号: 95966
• 分子式: C20H15F3NOPS
• 平均质量: 405.3731706
• 单一同位素质量: 405.0564064
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(=S)Nc1ccc(cc1)C(F)(F)F
• Canonical SMILES: S=C(P(=O)(c1ccccc1)c1ccccc1)Nc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C20H15F3NOPS/c21-20(22,23)15-11-13-16(14-12-15)24-19(27)26(25,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14H,(H,24,27)
• InChIKey: YWQXZTWJYHHDHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diphenylphosphoroso)-N-[4-(trifluoromethyl)phenyl]methanethioamide
• IUPAC传统名: 1-(diphenylphosphoroso)-N-[4-(trifluoromethyl)phenyl]methanethioamide
• 别名: N-[4-(trifluoromethyl)phenyl]oxo(diphenyl)phosphoranecarbothioamide

登记号

• MDL号: MFCD00239013
• PubChem SID: 162082615
• PubChem CID: 2780727

理论计算性质

• Acid pKa: 5.369396
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 6.2183647
• LogD (pH = 7.4): 5.095082
• Log P: 6.5757
• 摩尔折射率: 107.0538 cm^3
• 极化性: 40.272675 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false