dimethyl [2-(dimethoxyphosphoryl)ethyl]phosphonate

• ChemBase编号: 75012
• 分子式: C6H16O6P2
• 平均质量: 246.135162
• 单一同位素质量: 246.04221149
• SMILES: P(=O)(OC)(OC)CCP(=O)(OC)OC
• Canonical SMILES: COP(=O)(CCP(=O)(OC)OC)OC
• InChI: InChI=1S/C6H16O6P2/c1-9-13(7,10-2)5-6-14(8,11-3)12-4/h5-6H2,1-4H3
• InChIKey: YYZHSSQTEZXNGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl [2-(dimethoxyphosphoryl)ethyl]phosphonate
• IUPAC传统名: dimethyl 2-(dimethoxyphosphoryl)ethylphosphonate
• 别名: Tetramethylethylenebisphosphonate

登记号

• CAS号: 5927-50-4
• MDL号: MFCD00043868
• PubChem SID: 162039930
• PubChem CID: 2773816

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.49023542
• LogD (pH = 7.4): -0.49023542
• Log P: -0.49023542
• 摩尔折射率: 50.5638 cm^3
• 极化性: 21.412443 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true