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

• ChemBase编号: 228574
• 分子式: C16H16ClNO6S
• 平均质量: 385.81934
• 单一同位素质量: 385.03868592
• SMILES: S(=O)(=O)(Nc1cc(c(cc1OC)OC)Cl)c1cc(C(=O)O)c(cc1)C
• Canonical SMILES: COc1cc(OC)c(cc1NS(=O)(=O)c1ccc(c(c1)C(=O)O)C)Cl
• InChI: InChI=1S/C16H16ClNO6S/c1-9-4-5-10(6-11(9)16(19)20)25(21,22)18-13-7-12(17)14(23-2)8-15(13)24-3/h4-8,18H,1-3H3,(H,19,20)
• InChIKey: SAISACWFXXLVFM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD02712876
• PubChem SID: 164284484
• PubChem CID: 2330617

理论计算性质

• Acid pKa: 3.6247041
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0427204
• LogD (pH = 7.4): -0.7236629
• Log P: 2.9206176
• 摩尔折射率: 92.9188 cm^3
• 极化性: 36.348057 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): 3.472

产品相关信息

• 纯度: 95%