5-(benzylsulfamoyl)-4-(methoxycarbonyl)-3-methylthiophene-2-carboxylic acid

• ChemBase编号: 232885
• 分子式: C15H15NO6S2
• 平均质量: 369.4127
• 单一同位素质量: 369.03407921
• SMILES: c1(c(c(c(s1)C(=O)O)C)C(=O)OC)S(=O)(=O)NCc1ccccc1
• Canonical SMILES: COC(=O)c1c(C)c(sc1S(=O)(=O)NCc1ccccc1)C(=O)O
• InChI: InChI=1S/C15H15NO6S2/c1-9-11(14(19)22-2)15(23-12(9)13(17)18)24(20,21)16-8-10-6-4-3-5-7-10/h3-7,16H,8H2,1-2H3,(H,17,18)
• InChIKey: WTMXHYLCQYXPDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(benzylsulfamoyl)-4-(methoxycarbonyl)-3-methylthiophene-2-carboxylic acid
• IUPAC传统名: 5-(benzylsulfamoyl)-4-(methoxycarbonyl)-3-methylthiophene-2-carboxylic acid
• 别名: 5-[(benzylamino)sulfonyl]-4-(methoxycarbonyl)-3-methylthiophene-2-carboxylic acid

登记号

• MDL号: MFCD04632037
• PubChem SID: 164288795
• PubChem CID: 2412324

理论计算性质

• Acid pKa: 3.0681958
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.38002658
• LogD (pH = 7.4): -0.76577973
• Log P: 2.7807844
• 摩尔折射率: 88.0977 cm^3
• 极化性: 34.43973 Å^3
• 极化表面积: 109.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.063

产品相关信息

• 纯度: 95%