ethyl 2-[(dimethoxyphosphoryl)oxy]-3,3,3-trifluoropropanoate

• ChemBase编号: 95479
• 分子式: C7H12F3O6P
• 平均质量: 280.1355506
• 单一同位素质量: 280.03235939
• SMILES: P(=O)(OC(C(F)(F)F)C(=O)OCC)(OC)OC
• Canonical SMILES: CCOC(=O)C(C(F)(F)F)OP(=O)(OC)OC
• InChI: InChI=1S/C7H12F3O6P/c1-4-15-6(11)5(7(8,9)10)16-17(12,13-2)14-3/h5H,4H2,1-3H3
• InChIKey: LHHMIKHXDBIEQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(dimethoxyphosphoryl)oxy]-3,3,3-trifluoropropanoate
• IUPAC传统名: ethyl 2-[(dimethoxyphosphoryl)oxy]-3,3,3-trifluoropropanoate
• 别名: ethyl 2-[(dimethoxyphosphoryl)oxy]-3,3,3-trifluoropropanoate

登记号

• MDL号: MFCD00446349
• PubChem SID: 162082128
• PubChem CID: 2779851

理论计算性质

• Acid pKa: 13.486628
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2615162
• LogD (pH = 7.4): 1.2615159
• Log P: 1.2615162
• 摩尔折射率: 48.8965 cm^3
• 极化性: 19.807924 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true