5-{3-carboxy-5-[(propan-2-yl)sulfamoyl]phenyl}thiophene-2-carboxylic acid

• ChemBase编号: 761061
• 分子式: C15H15NO6S2
• 平均质量: 369.4127
• 单一同位素质量: 369.03407921
• SMILES: S(=O)(=O)(c1cc(c2sc(cc2)C(=O)O)cc(C(=O)O)c1)NC(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1cc(cc(c1)c1ccc(s1)C(=O)O)C(=O)O)C
• InChI: InChI=1S/C15H15NO6S2/c1-8(2)16-24(21,22)11-6-9(5-10(7-11)14(17)18)12-3-4-13(23-12)15(19)20/h3-8,16H,1-2H3,(H,17,18)(H,19,20)
• InChIKey: UAOJSHKVYOHOPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-carboxy-5-[(propan-2-yl)sulfamoyl]phenyl}thiophene-2-carboxylic acid
• IUPAC传统名: 5-[3-carboxy-5-(isopropylsulfamoyl)phenyl]thiophene-2-carboxylic acid
• 别名: 5-{3-carboxy-5-[(isopropylamino)sulfonyl]phenyl}thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1686318
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.5434302
• LogD (pH = 7.4): -4.295372
• Log P: 2.4483142
• 摩尔折射率: 88.6026 cm^3
• 极化性: 35.51432 Å^3
• 极化表面积: 120.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 3.56
• LOG S: -4.93
• 极化表面积: 120.77 Å^2
• 可自由旋转的化学键: 5