ethyl 6-methyl-5-[3-(trifluoromethyl)phenoxy]-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl ethoxy(sulfanylidene)phosphonite

• ChemBase编号: 96668
• 分子式: C23H21F6N2O4PS
• 平均质量: 566.4530202
• 单一同位素质量: 566.08638411
• SMILES: n1c(nc(c(c1OP(=S)(OCC)OCC)Oc1cccc(c1)C(F)(F)F)C)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: CCOP(=S)(Oc1nc(nc(c1Oc1cccc(c1)C(F)(F)F)C)c1ccc(cc1)C(F)(F)F)OCC
• InChI: InChI=1S/C23H21F6N2O4PS/c1-4-32-36(37,33-5-2)35-21-19(34-18-8-6-7-17(13-18)23(27,28)29)14(3)30-20(31-21)15-9-11-16(12-10-15)22(24,25)26/h6-13H,4-5H2,1-3H3
• InChIKey: DNIHVNPJHWFNMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-methyl-5-[3-(trifluoromethyl)phenoxy]-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl ethoxy(sulfanylidene)phosphonite
• IUPAC传统名: ethyl 6-methyl-5-[3-(trifluoromethyl)phenoxy]-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl ethoxy(sulfanylidene)phosphonite
• 别名: O,O-diethyl O-{6-methyl-5-[3-(trifluoromethyl)phenoxy]-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl} phosphothioate

登记号

• MDL号: MFCD00109675
• PubChem SID: 162083317
• PubChem CID: 634436

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 8.058898
• LogD (pH = 7.4): 8.061871
• Log P: 8.061909
• 摩尔折射率: 140.5331 cm^3
• 极化性: 49.30344 Å^3
• 极化表面积: 62.7 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false