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

• ChemBase编号: 254762
• 分子式: C9H11NO6S2
• 平均质量: 293.31674
• 单一同位素质量: 293.00277908
• SMILES: c1(c(c(c(s1)C(=O)OC)C)C(=O)OC)S(=O)(=O)N
• Canonical SMILES: COC(=O)c1sc(c(c1C)C(=O)OC)S(=O)(=O)N
• InChI: InChI=1S/C9H11NO6S2/c1-4-5(7(11)15-2)9(18(10,13)14)17-6(4)8(12)16-3/h1-3H3,(H2,10,13,14)
• InChIKey: DWCMEZSUSYUHEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl 3-methyl-5-sulfamoylthiophene-2,4-dicarboxylate
• IUPAC传统名: 2,4-dimethyl 3-methyl-5-sulfamoylthiophene-2,4-dicarboxylate
• 别名: dimethyl 5-(aminosulfonyl)-3-methylthiophene-2,4-dicarboxylate

登记号

• MDL号: MFCD08444609
• PubChem SID: 164310672
• PubChem CID: 16228084

理论计算性质

• Acid pKa: 7.397552
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.173692
• LogD (pH = 7.4): 0.9234253
• Log P: 1.1785293
• 摩尔折射率: 63.3575 cm^3
• 极化性: 25.252304 Å^3
• 极化表面积: 112.76 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): 1.053

产品相关信息

• 纯度: 95%