diethyl [3-chloro-1-hydroxy-3-(4-iodophenyl)prop-2-en-1-yl]phosphonate

• ChemBase编号: 79811
• 分子式: C13H17ClIO4P
• 平均质量: 430.602911
• 单一同位素质量: 429.95977133
• SMILES: P(=O)(C(/C=C(/c1ccc(cc1)I)\Cl)O)(OCC)OCC
• Canonical SMILES: CCOP(=O)(C(/C=C(/c1ccc(cc1)I)\Cl)O)OCC
• InChI: InChI=1S/C13H17ClIO4P/c1-3-18-20(17,19-4-2)13(16)9-12(14)10-5-7-11(15)8-6-10/h5-9,13,16H,3-4H2,1-2H3
• InChIKey: LTFQFUGZYGHVLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl [3-chloro-1-hydroxy-3-(4-iodophenyl)prop-2-en-1-yl]phosphonate
• IUPAC传统名: diethyl 3-chloro-1-hydroxy-3-(4-iodophenyl)prop-2-en-1-ylphosphonate
• 别名: diethyl [3-chloro-1-hydroxy-3-(4-iodophenyl)allyl]phosphonate

登记号

• MDL号: MFCD00205320
• PubChem SID: 162044574
• PubChem CID: 5708633

理论计算性质

• Acid pKa: 11.968207
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4066246
• LogD (pH = 7.4): 3.4066129
• Log P: 3.4066248
• 摩尔折射率: 90.1444 cm^3
• 极化性: 35.480396 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true