ethyl 2-{[bis(pentyloxy)phosphoryl]oxy}-3,3,3-trifluoropropanoate

• ChemBase编号: 95481
• 分子式: C15H28F3O6P
• 平均质量: 392.3481906
• 单一同位素质量: 392.15755991
• SMILES: P(=O)(OC(C(F)(F)F)C(=O)OCC)(OCCCCC)OCCCCC
• Canonical SMILES: CCCCCOP(=O)(OC(C(F)(F)F)C(=O)OCC)OCCCCC
• InChI: InChI=1S/C15H28F3O6P/c1-4-7-9-11-22-25(20,23-12-10-8-5-2)24-13(15(16,17)18)14(19)21-6-3/h13H,4-12H2,1-3H3
• InChIKey: ZBBGGSYBLPTBIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[bis(pentyloxy)phosphoryl]oxy}-3,3,3-trifluoropropanoate
• IUPAC传统名: ethyl 2-[(dipentyloxyphosphoryl)oxy]-3,3,3-trifluoropropanoate
• 别名: ethyl 2-{[di(pentyloxy)phosphoryl]oxy}-3,3,3-trifluoropropanoate

登记号

• MDL号: MFCD00379476
• PubChem SID: 162082130
• PubChem CID: 2779852

理论计算性质

• Acid pKa: 13.48662
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.7984514
• LogD (pH = 7.4): 4.7984514
• Log P: 4.7984514
• 摩尔折射率: 85.8457 cm^3
• 极化性: 34.051876 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: true