3-cyano-6-phenyl-4-(trifluoromethyl)pyridin-2-yl methyl methoxy(sulfanylidene)phosphonite

• ChemBase编号: 96089
• 分子式: C15H12F3N2O3PS
• 平均质量: 388.3013506
• 单一同位素质量: 388.02583454
• SMILES: P(=S)(Oc1c(c(cc(n1)c1ccccc1)C(F)(F)F)C#N)(OC)OC
• Canonical SMILES: N#Cc1c(nc(cc1C(F)(F)F)c1ccccc1)OP(=S)(OC)OC
• InChI: InChI=1S/C15H12F3N2O3PS/c1-21-24(25,22-2)23-14-11(9-19)12(15(16,17)18)8-13(20-14)10-6-4-3-5-7-10/h3-8H,1-2H3
• InChIKey: GGWDXZGIFGNSOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyano-6-phenyl-4-(trifluoromethyl)pyridin-2-yl methyl methoxy(sulfanylidene)phosphonite
• IUPAC传统名: 3-cyano-6-phenyl-4-(trifluoromethyl)pyridin-2-yl methyl methoxy(sulfanylidene)phosphonite
• 别名: 2-[(dimethoxyphosphorothioyl)oxy]-6-phenyl-4-(trifluoromethyl)nicotinonitrile

登记号

• MDL号: MFCD00114237
• PubChem SID: 162082738
• PubChem CID: 626210

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.805412
• LogD (pH = 7.4): 4.805412
• Log P: 4.805412
• 摩尔折射率: 90.4834 cm^3
• 极化性: 35.703144 Å^3
• 极化表面积: 64.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true