5-(diethylsulfamoyl)-2-methylbenzoic acid

• ChemBase编号: 237297
• 分子式: C12H17NO4S
• 平均质量: 271.33268
• 单一同位素质量: 271.08782903
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)C)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)C(=O)O)C)CC
• InChI: InChI=1S/C12H17NO4S/c1-4-13(5-2)18(16,17)10-7-6-9(3)11(8-10)12(14)15/h6-8H,4-5H2,1-3H3,(H,14,15)
• InChIKey: FDWQMZGFHPGMPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(diethylsulfamoyl)-2-methylbenzoic acid
• IUPAC传统名: 5-(diethylsulfamoyl)-2-methylbenzoic acid
• 别名: 5-[(diethylamino)sulfonyl]-2-methylbenzoic acid

登记号

• MDL号: MFCD01468846
• PubChem SID: 164293207
• PubChem CID: 871288

理论计算性质

• Acid pKa: 3.6255884
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.040581767
• LogD (pH = 7.4): -1.4226892
• Log P: 1.9112489
• 摩尔折射率: 69.8039 cm^3
• 极化性: 27.112171 Å^3
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 140 - 142°C
• 疏水性(logP): 2.512

产品相关信息

• 纯度: 95%