methyl 2-{[bis(propan-2-yloxy)phosphoryl]oxy}-3,3,3-trifluoropropanoate

• ChemBase编号: 95487
• 分子式: C10H18F3O6P
• 平均质量: 322.2152906
• 单一同位素质量: 322.07930959
• SMILES: P(=O)(OC(C(F)(F)F)C(=O)OC)(OC(C)C)OC(C)C
• Canonical SMILES: COC(=O)C(C(F)(F)F)OP(=O)(OC(C)C)OC(C)C
• InChI: InChI=1S/C10H18F3O6P/c1-6(2)17-20(15,18-7(3)4)19-8(9(14)16-5)10(11,12)13/h6-8H,1-5H3
• InChIKey: ZDYIYMOKTDFBPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[bis(propan-2-yloxy)phosphoryl]oxy}-3,3,3-trifluoropropanoate
• IUPAC传统名: methyl 2-[(diisopropoxyphosphoryl)oxy]-3,3,3-trifluoropropanoate
• 别名: methyl 2-[(diisopropoxyphosphoryl)oxy]-3,3,3-trifluoropropanoate

登记号

• MDL号: MFCD00829365
• PubChem SID: 162082136
• PubChem CID: 613427

理论计算性质

• Acid pKa: 13.48688
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4514742
• LogD (pH = 7.4): 2.451474
• Log P: 2.4514742
• 摩尔折射率: 62.4827 cm^3
• 极化性: 25.101871 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true