5-(dimethylsulfamoyl)-2-methylfuran-3-carboxylic acid

• ChemBase编号: 91945
• 分子式: C8H11NO5S
• 平均质量: 233.24164
• 单一同位素质量: 233.03579346
• SMILES: o1c(cc(c1C)C(=O)O)S(=O)(=O)N(C)C
• Canonical SMILES: OC(=O)c1cc(oc1C)S(=O)(=O)N(C)C
• InChI: InChI=1S/C8H11NO5S/c1-5-6(8(10)11)4-7(14-5)15(12,13)9(2)3/h4H,1-3H3,(H,10,11)
• InChIKey: DUFCMRCMPHIFTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(dimethylsulfamoyl)-2-methylfuran-3-carboxylic acid
• IUPAC传统名: 5-(dimethylsulfamoyl)-2-methylfuran-3-carboxylic acid
• 别名: 2-Methyl-(5-dimethylaminosulphonyl)furan-3-carboxylic acid 97%; 5-(dimethylsulfamoyl)-2-methylfuran-3-carboxylic acid; 5-[(dimethylamino)sulfonyl]-2-methyl-3-furoic acid

登记号

• CAS号: 306936-39-0
• MDL号: MFCD02180761
• PubChem SID: 162078643
• PubChem CID: 2736868

理论计算性质

• Acid pKa: 4.089644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3103201
• LogD (pH = 7.4): -2.9921105
• Log P: 0.11330948
• 摩尔折射率: 52.1819 cm^3
• 极化性: 20.495613 Å^3
• 极化表面积: 87.82 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: 164 - 166°C; 168-169°C
• 疏水性(logP): 0.63

安全信息

• 保存注意事项: Irritant

产品相关信息

• 纯度: 95%; 97%