3-(cycloheptylsulfamoyl)thiophene-2-carboxylic acid

• ChemBase编号: 267438
• 分子式: C12H17NO4S2
• 平均质量: 303.39768
• 单一同位素质量: 303.05990003
• SMILES: S(=O)(=O)(c1c(C(=O)O)scc1)NC1CCCCCC1
• Canonical SMILES: OC(=O)c1sccc1S(=O)(=O)NC1CCCCCC1
• InChI: InChI=1S/C12H17NO4S2/c14-12(15)11-10(7-8-18-11)19(16,17)13-9-5-3-1-2-4-6-9/h7-9,13H,1-6H2,(H,14,15)
• InChIKey: JYEKTNPDJCEWJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cycloheptylsulfamoyl)thiophene-2-carboxylic acid
• IUPAC传统名: 3-(cycloheptylsulfamoyl)thiophene-2-carboxylic acid
• 别名: 3-(cycloheptylsulfamoyl)thiophene-2-carboxylic acid

登记号

• MDL号: MFCD09455214
• PubChem SID: 164323348
• PubChem CID: 17221131

理论计算性质

• Acid pKa: 3.0645285
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.21383147
• LogD (pH = 7.4): -0.8510495
• Log P: 2.6172562
• 摩尔折射率: 72.8739 cm^3
• 极化性: 28.918526 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.489

产品相关信息

• 纯度: 95%