5-[(3-sulfamoylphenyl)carbamoyl]thiophene-2-carboxylic acid

• ChemBase编号: 268136
• 分子式: C12H10N2O5S2
• 平均质量: 326.3482
• 单一同位素质量: 326.00311343
• SMILES: S(=O)(=O)(c1cc(NC(=O)c2sc(cc2)C(=O)O)ccc1)N
• Canonical SMILES: O=C(c1ccc(s1)C(=O)O)Nc1cccc(c1)S(=O)(=O)N
• InChI: InChI=1S/C12H10N2O5S2/c13-21(18,19)8-3-1-2-7(6-8)14-11(15)9-4-5-10(20-9)12(16)17/h1-6H,(H,14,15)(H,16,17)(H2,13,18,19)
• InChIKey: RIYPAVPHPBBWBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-sulfamoylphenyl)carbamoyl]thiophene-2-carboxylic acid
• IUPAC传统名: 5-[(3-sulfamoylphenyl)carbamoyl]thiophene-2-carboxylic acid
• 别名: 5-[(3-sulfamoylphenyl)carbamoyl]thiophene-2-carboxylic acid

登记号

• MDL号: MFCD13699330
• PubChem SID: 164324046
• PubChem CID: 43453103

理论计算性质

• Acid pKa: 3.2863328
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.8218246
• LogD (pH = 7.4): -2.0612838
• Log P: 1.374065
• 摩尔折射率: 77.6796 cm^3
• 极化性: 29.438738 Å^3
• 极化表面积: 126.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 308 - 310°C
• 疏水性(logP): 0.778

产品相关信息

• 纯度: 95%