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

• ChemBase编号: 228635
• 分子式: C15H13Cl2NO6S
• 平均质量: 406.23782
• 单一同位素质量: 404.9840635
• SMILES: S(=O)(=O)(Nc1cc(c(cc1OC)OC)Cl)c1cc(C(=O)O)c(cc1)Cl
• Canonical SMILES: COc1cc(OC)c(cc1NS(=O)(=O)c1ccc(c(c1)C(=O)O)Cl)Cl
• InChI: InChI=1S/C15H13Cl2NO6S/c1-23-13-7-14(24-2)12(6-11(13)17)18-25(21,22)8-3-4-10(16)9(5-8)15(19)20/h3-7,18H,1-2H3,(H,19,20)
• InChIKey: NPCYOHALOPYPFV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03150785
• PubChem SID: 164284545
• PubChem CID: 2342179

理论计算性质

• Acid pKa: 2.7401307
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.3100608
• LogD (pH = 7.4): -0.86259127
• Log P: 3.0112407
• 摩尔折射率: 92.6824 cm^3
• 极化性: 36.572563 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): 3.445

产品相关信息

• 纯度: 95%