5-(2,4-difluorophenyl)-2-(sulfooxy)benzoic acid

• ChemBase编号: 167420
• 分子式: C13H8F2O6S
• 平均质量: 330.2608264
• 单一同位素质量: 330.00096542
• SMILES: c1cc(cc(c1OS(=O)(=O)O)C(=O)O)c1ccc(cc1F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1ccc(c(c1)C(=O)O)OS(=O)(=O)O
• InChI: InChI=1S/C13H8F2O6S/c14-8-2-3-9(11(15)6-8)7-1-4-12(21-22(18,19)20)10(5-7)13(16)17/h1-6H,(H,16,17)(H,18,19,20)
• InChIKey: HPRHSJVGEHBDGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,4-difluorophenyl)-2-(sulfooxy)benzoic acid
• IUPAC传统名: 5-(2,4-difluorophenyl)-2-(sulfooxy)benzoic acid
• 别名: 2',4'-Difluoro-4-(sulfooxy)-[1,1'-Biphenyl]-3-carboxylic Acid Diammonium Salt; Diflunisal Sulfate Diammonium Salt

登记号

• PubChem SID: 162261553
• PubChem CID: 11724153

理论计算性质

• Acid pKa: -2.5365596
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8011259
• LogD (pH = 7.4): -3.0236833
• Log P: 2.7845793
• 摩尔折射率: 70.8559 cm^3
• 极化性: 28.480957 Å^3
• 极化表面积: 100.9 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 - D445805

A major metabolite of Diflunisal (D445751).

参考文献

• Loewen, G.R. et al.: Drug Metab. Disp., 14, 127 (1986)
• Little, S., et al.: J. Biol. Chem., 272, 25135 (1986)
• Diamandis, E., et al.: Clin. Biochem., 33, 369 (1986)