4-(4-chlorophenyl)-6-{[(2,6-dichlorophenyl)methyl]sulfanyl}-1,3,5-triazin-2-yl ethyl ethoxy(sulfanylidene)phosphonite

• ChemBase编号: 82271
• 分子式: C20H19Cl3N3O3PS2
• 平均质量: 550.845921
• 单一同位素质量: 548.96710315
• SMILES: n1c(nc(nc1c1ccc(cc1)Cl)SCc1c(cccc1Cl)Cl)OP(=S)(OCC)OCC
• Canonical SMILES: CCOP(=S)(Oc1nc(SCc2c(Cl)cccc2Cl)nc(n1)c1ccc(cc1)Cl)OCC
• InChI: InChI=1S/C20H19Cl3N3O3PS2/c1-3-27-30(31,28-4-2)29-19-24-18(13-8-10-14(21)11-9-13)25-20(26-19)32-12-15-16(22)6-5-7-17(15)23/h5-11H,3-4,12H2,1-2H3
• InChIKey: CJVZNAZBRWMGPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-6-{[(2,6-dichlorophenyl)methyl]sulfanyl}-1,3,5-triazin-2-yl ethyl ethoxy(sulfanylidene)phosphonite
• IUPAC传统名: 4-(4-chlorophenyl)-6-{[(2,6-dichlorophenyl)methyl]sulfanyl}-1,3,5-triazin-2-yl ethyl ethoxy(sulfanylidene)phosphonite
• 别名: O-{4-(4-chlorophenyl)-6-[(2,6-dichlorobenzyl)thio]-1,3,5-triazin-2-yl} O,O-diethyl phosphothioate

登记号

• MDL号: MFCD01570472
• PubChem SID: 162069390
• PubChem CID: 2778307

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 8.992091
• LogD (pH = 7.4): 8.992092
• Log P: 8.992092
• 摩尔折射率: 148.9663 cm^3
• 极化性: 54.23845 Å^3
• 极化表面积: 66.36 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false