5-(diethylsulfamoyl)-4-methoxythiophene-2-carboxylic acid

• ChemBase编号: 237117
• 分子式: C10H15NO5S2
• 平均质量: 293.3598
• 单一同位素质量: 293.03916459
• SMILES: c1(S(=O)(=O)N(CC)CC)sc(cc1OC)C(=O)O
• Canonical SMILES: CCN(S(=O)(=O)c1sc(cc1OC)C(=O)O)CC
• InChI: InChI=1S/C10H15NO5S2/c1-4-11(5-2)18(14,15)10-7(16-3)6-8(17-10)9(12)13/h6H,4-5H2,1-3H3,(H,12,13)
• InChIKey: FSEWOICWTHLNJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(diethylsulfamoyl)-4-methoxythiophene-2-carboxylic acid
• IUPAC传统名: 5-(diethylsulfamoyl)-4-methoxythiophene-2-carboxylic acid
• 别名: 5-(diethylsulfamoyl)-4-methoxythiophene-2-carboxylic acid

登记号

• MDL号: MFCD22391927
• PubChem SID: 164293027
• PubChem CID: 71755868

理论计算性质

• Acid pKa: 3.2214391
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.938096
• LogD (pH = 7.4): -2.1225607
• Log P: 1.3190336
• 摩尔折射率: 67.2757 cm^3
• 极化性: 26.726324 Å^3
• 极化表面积: 83.91 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): 1.638

产品相关信息

• 纯度: 95%