sodium 5-chloro-2-(2,4-dichlorophenoxy)phenyl sulfate

• ChemBase编号: 178978
• 分子式: C12H6Cl3NaO5S
• 平均质量: 391.58681
• 单一同位素质量: 389.88992161
• SMILES: c1c(ccc(c1Cl)Oc1ccc(cc1OS(=O)(=O)[O-])Cl)Cl.[Na+]
• Canonical SMILES: Clc1ccc(c(c1)Cl)Oc1ccc(cc1OS(=O)(=O)[O-])Cl.[Na+]
• InChI: InChI=1S/C12H7Cl3O5S.Na/c13-7-1-3-10(9(15)5-7)19-11-4-2-8(14)6-12(11)20-21(16,17)18;/h1-6H,(H,16,17,18);/q;+1/p-1
• InChIKey: RIOAPGGJJKGTHL-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium 5-chloro-2-(2,4-dichlorophenoxy)phenyl sulfate
• IUPAC传统名: sodium 5-chloro-2-(2,4-dichlorophenoxy)phenyl sulfate
• 别名: 5-Chloro-2-(2,4-dichlorophenoxy)phenol Hydrogen Sulfate Sodium Salt; Triclosan O-Sulfate Sodium Salt

登记号

• CAS号: 68508-18-9
• PubChem SID: 164234888
• PubChem CID: 67606151

理论计算性质

• Acid pKa: -3.0676844
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.13039
• LogD (pH = 7.4): 2.1303895
• Log P: 4.5067883
• 摩尔折射率: 77.5642 cm^3
• 极化性: 31.735191 Å^3
• 极化表面积: 75.66 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 - T774265

Triclosan O-Sulfate is a metabolite of the bacteriostat, Triclosan (T774250).

参考文献

• Wu, J. et al.: Sepu, 27, 724 (2009)