5-(2,4-dichlorophenoxy)-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl ethyl ethoxy(sulfanylidene)phosphonite

• ChemBase编号: 96669
• 分子式: C22H20Cl2F3N2O4PS
• 平均质量: 567.3451706
• 单一同位素质量: 566.02105478
• SMILES: n1c(nc(c(c1OP(=S)(OCC)OCC)Oc1c(cc(cc1)Cl)Cl)C)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: CCOP(=S)(Oc1nc(nc(c1Oc1ccc(cc1Cl)Cl)C)c1ccc(cc1)C(F)(F)F)OCC
• InChI: InChI=1S/C22H20Cl2F3N2O4PS/c1-4-30-34(35,31-5-2)33-21-19(32-18-11-10-16(23)12-17(18)24)13(3)28-20(29-21)14-6-8-15(9-7-14)22(25,26)27/h6-12H,4-5H2,1-3H3
• InChIKey: YHOGXUVABMIMIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,4-dichlorophenoxy)-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl ethyl ethoxy(sulfanylidene)phosphonite
• IUPAC传统名: 5-(2,4-dichlorophenoxy)-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl ethyl ethoxy(sulfanylidene)phosphonite
• 别名: O-{5-(2,4-dichlorophenoxy)-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl} O,O-diethyl phosphothioate

登记号

• MDL号: MFCD00109676
• PubChem SID: 162083318
• PubChem CID: 633268

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 8.308982
• LogD (pH = 7.4): 8.311924
• Log P: 8.311961
• 摩尔折射率: 144.169 cm^3
• 极化性: 51.936314 Å^3
• 极化表面积: 62.7 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false