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

• ChemBase编号: 228572
• 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)ccc1C
• Canonical SMILES: COc1cc(OC)c(cc1NS(=O)(=O)c1cc(ccc1C)C(=O)O)Cl
• InChI: InChI=1S/C16H16ClNO6S/c1-9-4-5-10(16(19)20)6-15(9)25(21,22)18-12-7-11(17)13(23-2)8-14(12)24-3/h4-8,18H,1-3H3,(H,19,20)
• InChIKey: ZOFSVBFLCUNRCN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD02712879
• PubChem SID: 164284482
• PubChem CID: 2330622

理论计算性质

• Acid pKa: 3.9734867
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.378502
• LogD (pH = 7.4): -0.5848268
• Log P: 2.9206176
• 摩尔折射率: 92.9188 cm^3
• 极化性: 36.348465 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): 3.772

产品相关信息

• 纯度: 95%