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

• ChemBase编号: 95496
• 分子式: C11H20F3O6P
• 平均质量: 336.2418706
• 单一同位素质量: 336.09495965
• SMILES: P(=O)(OC(C(F)(F)F)C(=O)OCC)(OCCC)OCCC
• Canonical SMILES: CCCOP(=O)(OC(C(F)(F)F)C(=O)OCC)OCCC
• InChI: InChI=1S/C11H20F3O6P/c1-4-7-18-21(16,19-8-5-2)20-9(11(12,13)14)10(15)17-6-3/h9H,4-8H2,1-3H3
• InChIKey: QYAJNPSNQGVYGY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00566142
• PubChem SID: 162082145
• PubChem CID: 540768

理论计算性质

• Acid pKa: 13.48662
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.020177
• LogD (pH = 7.4): 3.0201766
• Log P: 3.020177
• 摩尔折射率: 67.4417 cm^3
• 极化性: 26.881502 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true