3-[(5-chloro-2,4-dimethoxyphenyl)(methyl)sulfamoyl]benzoic acid

• ChemBase编号: 228607
• 分子式: C16H16ClNO6S
• 平均质量: 385.81934
• 单一同位素质量: 385.03868592
• SMILES: S(=O)(=O)(N(c1cc(c(cc1OC)OC)Cl)C)c1cc(C(=O)O)ccc1
• Canonical SMILES: COc1cc(OC)c(cc1N(S(=O)(=O)c1cccc(c1)C(=O)O)C)Cl
• InChI: InChI=1S/C16H16ClNO6S/c1-18(13-8-12(17)14(23-2)9-15(13)24-3)25(21,22)11-6-4-5-10(7-11)16(19)20/h4-9H,1-3H3,(H,19,20)
• InChIKey: XVYFYSPBGXWZGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-chloro-2,4-dimethoxyphenyl)(methyl)sulfamoyl]benzoic acid
• IUPAC传统名: 3-[(5-chloro-2,4-dimethoxyphenyl)(methyl)sulfamoyl]benzoic acid
• 别名: 3-[(5-Chloro-2,4-dimethoxy-phenyl)-methyl-sulfamoyl]-benzoic acid

登记号

• MDL号: MFCD03147393
• PubChem SID: 164284517
• PubChem CID: 2362564

理论计算性质

• Acid pKa: 3.7427726
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.873391
• LogD (pH = 7.4): -0.65685976
• Log P: 2.6308722
• 摩尔折射率: 92.7743 cm^3
• 极化性: 36.418385 Å^3
• 极化表面积: 93.14 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

• 熔点: 208 - 210°C
• 疏水性(logP): 3.257

产品相关信息

• 纯度: 95%