bis[5-methyl-2-(propan-2-yl)cyclohexyl] [(2-fluorophenyl)(hydroxy)methyl]phosphonate

• ChemBase编号: 113292
• 分子式: C27H44FO4P
• 平均质量: 482.6080242
• 单一同位素质量: 482.29612474
• SMILES: P(=O)(C(c1c(F)cccc1)O)(OC1C(CCC(C1)C)C(C)C)OC1C(CCC(C1)C)C(C)C
• Canonical SMILES: CC1CCC(C(C1)OP(=O)(C(c1ccccc1F)O)OC1CC(C)CCC1C(C)C)C(C)C
• InChI: InChI=1S/C27H44FO4P/c1-17(2)21-13-11-19(5)15-25(21)31-33(30,27(29)23-9-7-8-10-24(23)28)32-26-16-20(6)12-14-22(26)18(3)4/h7-10,17-22,25-27,29H,11-16H2,1-6H3
• InChIKey: BTMZUQIPLOYBMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: bis[5-methyl-2-(propan-2-yl)cyclohexyl] [(2-fluorophenyl)(hydroxy)methyl]phosphonate
• IUPAC传统名: bis(2-isopropyl-5-methylcyclohexyl) (2-fluorophenyl)(hydroxy)methylphosphonate
• 别名: bis(2-Isopropyl-5-methylcyclohexyl) [(2-fluorophenyl)(hydroxy)methyl]phosphonate

登记号

• MDL号: MFCD01409319
• PubChem SID: 162098725
• PubChem CID: 2770171

理论计算性质

• Acid pKa: 11.451773
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 7.6471934
• LogD (pH = 7.4): 7.647156
• Log P: 7.647194
• 摩尔折射率: 130.8343 cm^3
• 极化性: 52.47875 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 分配系数: 7.886

产品相关信息

• 纯度: 95+%