bis(propan-2-yl) {[bis(propan-2-yloxy)phosphoryl]bis[(4-chlorophenyl)sulfanyl]methyl}phosphonate

• ChemBase编号: 162251
• 分子式: C25H36Cl2O6P2S2
• 平均质量: 629.533262
• 单一同位素质量: 628.08055949
• SMILES: C(Sc1ccc(cc1)Cl)(Sc1ccc(Cl)cc1)(P(=O)(OC(C)C)OC(C)C)P(=O)(OC(C)C)OC(C)C
• Canonical SMILES: CC(OP(=O)(C(P(=O)(OC(C)C)OC(C)C)(Sc1ccc(cc1)Cl)Sc1ccc(cc1)Cl)OC(C)C)C
• InChI: InChI=1S/C25H36Cl2O6P2S2/c1-17(2)30-34(28,31-18(3)4)25(36-23-13-9-21(26)10-14-23,37-24-15-11-22(27)12-16-24)35(29,32-19(5)6)33-20(7)8/h9-20H,1-8H3
• InChIKey: LHANPZPDVZSBJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: bis(propan-2-yl) {[bis(propan-2-yloxy)phosphoryl]bis[(4-chlorophenyl)sulfanyl]methyl}phosphonate
• IUPAC传统名: diisopropyl bis[(4-chlorophenyl)sulfanyl](diisopropoxyphosphoryl)methylphosphonate
• 别名: Bis[(4-chlorophenyl)thiomethylene]biphosphonic Acid, Tetraisopropyl Ester

登记号

• CAS号: 887353-24-4
• PubChem SID: 162256386
• PubChem CID: 4647537

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 9.722174
• LogD (pH = 7.4): 9.722174
• Log P: 9.722174
• 摩尔折射率: 156.7532 cm^3
• 极化性: 63.10821 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Methanol
• 外观: Colourless Crystalline Powder

详细说明

Toronto Research Chemicals - B419075

A intermediate in the synthesis of Tilduronic Acid, a biphosphonate bone resorption inhibitor.

参考文献

• Fraser, W.D., et al.: Postgrad. Med. J., 73, 496 (1997)