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

• ChemBase编号: 95488
• 分子式: C14H26F3O6P
• 平均质量: 378.3216106
• 单一同位素质量: 378.14190984
• SMILES: P(=O)(OC(C(F)(F)F)C(=O)OC)(OCCCCC)OCCCCC
• Canonical SMILES: CCCCCOP(=O)(OC(C(F)(F)F)C(=O)OC)OCCCCC
• InChI: InChI=1S/C14H26F3O6P/c1-4-6-8-10-21-24(19,22-11-9-7-5-2)23-12(13(18)20-3)14(15,16)17/h12H,4-11H2,1-3H3
• InChIKey: DGKXSNXZFMGDNC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00566152
• PubChem SID: 162082137
• PubChem CID: 2779862

理论计算性质

• Acid pKa: 13.486888
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.4416437
• LogD (pH = 7.4): 4.441643
• Log P: 4.4416437
• 摩尔折射率: 81.0971 cm^3
• 极化性: 32.252747 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: true