[(phenylsulfanyl)(phosphono)methyl]phosphonic acid

• ChemBase编号: 165853
• 分子式: C7H10O6P2S
• 平均质量: 284.163222
• 单一同位素质量: 283.9673323
• SMILES: C(P(=O)(O)O)(P(=O)(O)O)Sc1ccccc1
• Canonical SMILES: OP(=O)(C(P(=O)(O)O)Sc1ccccc1)O
• InChI: InChI=1S/C7H10O6P2S/c8-14(9,10)7(15(11,12)13)16-6-4-2-1-3-5-6/h1-5,7H,(H2,8,9,10)(H2,11,12,13)
• InChIKey: VXXPFBLPDLBNGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(phenylsulfanyl)(phosphono)methyl]phosphonic acid
• IUPAC传统名: (phenylsulfanyl)(phosphono)methylphosphonic acid
• 别名: [(Phenylthio]methylene]bis[phosphonate] 2-Methyl-2-propanamine; Deschloro Tiludronic Acid 2-Methyl-2-propanamine

登记号

• CAS号: 89987-43-9
• PubChem SID: 162259986
• PubChem CID: 13305339

理论计算性质

• Acid pKa: 1.0278608
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -3.8397572
• LogD (pH = 7.4): -4.0380425
• Log P: 0.7578938
• 摩尔折射率: 60.3023 cm^3
• 极化性: 23.887306 Å^3
• 极化表面积: 115.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D288800

An antiinflammatory compound derived from methylenediphosphonic acid.

参考文献

• Ollivier, R., et al.: Eur. J. Med. Chem., 21, 103 (1986)