({6-oxo-2H,6H-[1,3]dioxolo[4,5-g]chromen-8-yl}methyl)phosphonic acid

• ChemBase编号: 222173
• 分子式: C11H9O7P
• 平均质量: 284.158721
• 单一同位素质量: 284.00858926
• SMILES: c1(c2c(oc(=O)c1)cc1c(c2)OCO1)CP(=O)(O)O
• Canonical SMILES: O=c1cc(CP(=O)(O)O)c2c(o1)cc1c(c2)OCO1
• InChI: InChI=1S/C11H9O7P/c12-11-1-6(4-19(13,14)15)7-2-9-10(17-5-16-9)3-8(7)18-11/h1-3H,4-5H2,(H2,13,14,15)
• InChIKey: RMWCNOJRLBGOBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({6-oxo-2H,6H-[1,3]dioxolo[4,5-g]chromen-8-yl}methyl)phosphonic acid
• IUPAC传统名: {6-oxo-2H-[1,3]dioxolo[4,5-g]chromen-8-yl}methylphosphonic acid

登记号

• PubChem SID: 164278083
• PubChem CID: 39377739

理论计算性质

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 1.7330006
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5334952
• LogD (pH = 7.4): -2.6070714
• Log P: -0.24155483
• 摩尔折射率: 62.4127 cm^3
• 极化性: 24.451416 Å^3
• 极化表面积: 102.29 Å^2

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds