2,4-diethyl 3-methyl-5-sulfamoylthiophene-2,4-dicarboxylate

• ChemBase编号: 230692
• 分子式: C11H15NO6S2
• 平均质量: 321.3699
• 单一同位素质量: 321.03407921
• SMILES: c1(c(c(c(s1)C(=O)OCC)C)C(=O)OCC)S(=O)(=O)N
• Canonical SMILES: CCOC(=O)c1sc(c(c1C)C(=O)OCC)S(=O)(=O)N
• InChI: InChI=1S/C11H15NO6S2/c1-4-17-9(13)7-6(3)8(10(14)18-5-2)19-11(7)20(12,15)16/h4-5H2,1-3H3,(H2,12,15,16)
• InChIKey: DHKDYAMJLLNNRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-diethyl 3-methyl-5-sulfamoylthiophene-2,4-dicarboxylate
• IUPAC传统名: 2,4-diethyl 3-methyl-5-sulfamoylthiophene-2,4-dicarboxylate
• 别名: 3-Methyl-5-sulfamoyl-thiophene-2,4-dicarboxylic acid diethyl ester

登记号

• MDL号: MFCD03620285
• PubChem SID: 164286602
• PubChem CID: 713141

理论计算性质

• Acid pKa: 7.394827
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8872777
• LogD (pH = 7.4): 1.6359539
• Log P: 1.8921452
• 摩尔折射率: 72.8547 cm^3
• 极化性: 28.869452 Å^3
• 极化表面积: 112.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.111

产品相关信息

• 纯度: 95%