dimethyl [1-hydroxy-1-(4-iodophenyl)ethyl]phosphonate

• ChemBase编号: 83634
• 分子式: C10H14IO4P
• 平均质量: 356.093991
• 单一同位素质量: 355.96744356
• SMILES: P(=O)(C(c1ccc(cc1)I)(O)C)(OC)OC
• Canonical SMILES: COP(=O)(C(c1ccc(cc1)I)(O)C)OC
• InChI: InChI=1S/C10H14IO4P/c1-10(12,16(13,14-2)15-3)8-4-6-9(11)7-5-8/h4-7,12H,1-3H3
• InChIKey: HLRANNXGOPOCLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl [1-hydroxy-1-(4-iodophenyl)ethyl]phosphonate
• IUPAC传统名: dimethyl 1-hydroxy-1-(4-iodophenyl)ethylphosphonate
• 别名: dimethyl [1-hydroxy-1-(4-iodophenyl)ethyl]phosphonate

登记号

• MDL号: MFCD00662965
• PubChem SID: 162070751
• PubChem CID: 2780644

理论计算性质

• Acid pKa: 11.609846
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6949866
• LogD (pH = 7.4): 2.69496
• Log P: 2.6949868
• 摩尔折射率: 70.5408 cm^3
• 极化性: 28.312576 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true