diphenyl [({[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl}amino)(2,4-dichlorophenyl)methyl]phosphonate

• ChemBase编号: 96307
• 分子式: C27H19Cl3F3N2O3PS
• 平均质量: 645.8443306
• 单一同位素质量: 643.98716781
• SMILES: P(=O)(C(c1ccc(cc1Cl)Cl)NC(=S)Nc1c(ccc(c1)C(F)(F)F)Cl)(Oc1ccccc1)Oc1ccccc1
• Canonical SMILES: S=C(NC(P(=O)(Oc1ccccc1)Oc1ccccc1)c1ccc(cc1Cl)Cl)Nc1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C27H19Cl3F3N2O3PS/c28-18-12-13-21(23(30)16-18)25(35-26(40)34-24-15-17(27(31,32)33)11-14-22(24)29)39(36,37-19-7-3-1-4-8-19)38-20-9-5-2-6-10-20/h1-16,25H,(H2,34,35,40)
• InChIKey: XPLWGTFXLWAOFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diphenyl [({[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl}amino)(2,4-dichlorophenyl)methyl]phosphonate
• IUPAC传统名: diphenyl ({[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl}amino)(2,4-dichlorophenyl)methylphosphonate
• 别名: diphenyl [({[2-chloro-5-(trifluoromethyl)anilino]carbothioyl}amino)(2,4-dichlorophenyl)methyl]phosphonate

登记号

• MDL号: MFCD00204199
• PubChem SID: 162082956
• PubChem CID: 2781286

理论计算性质

• Acid pKa: 9.136789
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 9.744569
• LogD (pH = 7.4): 9.737052
• Log P: 9.744668
• 摩尔折射率: 156.4172 cm^3
• 极化性: 59.84792 Å^3
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false