4-(dimethylsulfamoyl)-1-methyl-1H-pyrrole-2-carboxylic acid

• ChemBase编号: 248078
• 分子式: C8H12N2O4S
• 平均质量: 232.25688
• 单一同位素质量: 232.05177787
• SMILES: c1(S(=O)(=O)N(C)C)cc(n(c1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc(cn1C)S(=O)(=O)N(C)C
• InChI: InChI=1S/C8H12N2O4S/c1-9(2)15(13,14)6-4-7(8(11)12)10(3)5-6/h4-5H,1-3H3,(H,11,12)
• InChIKey: XFQAPMOKQJFOMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethylsulfamoyl)-1-methyl-1H-pyrrole-2-carboxylic acid
• IUPAC传统名: 4-(dimethylsulfamoyl)-1-methylpyrrole-2-carboxylic acid
• 别名: 4-(dimethylsulfamoyl)-1-methyl-1H-pyrrole-2-carboxylic acid

登记号

• MDL号: MFCD09052995
• PubChem SID: 164303988
• PubChem CID: 16780490

理论计算性质

• Acid pKa: 3.3591614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2187994
• LogD (pH = 7.4): -3.505108
• Log P: -0.09222707
• 摩尔折射率: 54.7985 cm^3
• 极化性: 21.254927 Å^3
• 极化表面积: 79.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 159 - 161°C
• 疏水性(logP): 0.416

产品相关信息

• 纯度: 95%