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

• ChemBase编号: 237116
• 分子式: C8H11NO5S2
• 平均质量: 265.30664
• 单一同位素质量: 265.00786446
• SMILES: c1(S(=O)(=O)N(C)C)sc(cc1OC)C(=O)O
• Canonical SMILES: COc1cc(sc1S(=O)(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C8H11NO5S2/c1-9(2)16(12,13)8-5(14-3)4-6(15-8)7(10)11/h4H,1-3H3,(H,10,11)
• InChIKey: YKLATMPRWJAJGH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD22391926
• PubChem SID: 164293026
• PubChem CID: 71755867

理论计算性质

• Acid pKa: 3.2216332
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6515292
• LogD (pH = 7.4): -2.836141
• Log P: 0.6054177
• 摩尔折射率: 57.7785 cm^3
• 极化性: 23.105173 Å^3
• 极化表面积: 83.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.58

产品相关信息

• 纯度: 95%