2,4-dichloro-5-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]benzoic acid

• ChemBase编号: 228588
• 分子式: C15H12Cl3NO6S
• 平均质量: 440.68288
• 单一同位素质量: 438.94509115
• SMILES: S(=O)(=O)(c1cc(c(cc1Cl)Cl)C(=O)O)Nc1cc(c(cc1OC)OC)Cl
• Canonical SMILES: COc1cc(OC)c(cc1NS(=O)(=O)c1cc(C(=O)O)c(cc1Cl)Cl)Cl
• InChI: InChI=1S/C15H12Cl3NO6S/c1-24-12-6-13(25-2)11(5-9(12)17)19-26(22,23)14-3-7(15(20)21)8(16)4-10(14)18/h3-6,19H,1-2H3,(H,20,21)
• InChIKey: GZRALVIQOKBQGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dichloro-5-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]benzoic acid
• IUPAC传统名: 2,4-dichloro-5-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]benzoic acid
• 别名: 2,4-Dichloro-5-(5-chloro-2,4-dimethoxy-phenylsulfamoyl)-benzoic acid

登记号

• MDL号: MFCD02725162
• PubChem SID: 164284498
• PubChem CID: 2368817

理论计算性质

• Acid pKa: 2.7981656
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9423325
• LogD (pH = 7.4): -0.5178935
• Log P: 3.6152854
• 摩尔折射率: 97.4872 cm^3
• 极化性: 38.57041 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.878

产品相关信息

• 纯度: 95%