3-(diethylsulfamoyl)-4-methylbenzoic acid

• ChemBase编号: 232646
• 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)ccc1C)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1cc(ccc1C)C(=O)O)CC
• InChI: InChI=1S/C12H17NO4S/c1-4-13(5-2)18(16,17)11-8-10(12(14)15)7-6-9(11)3/h6-8H,4-5H2,1-3H3,(H,14,15)
• InChIKey: GAJSSAJVKXGWLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(diethylsulfamoyl)-4-methylbenzoic acid
• IUPAC传统名: 3-(diethylsulfamoyl)-4-methylbenzoic acid
• 别名: 3-[(diethylamino)sulfonyl]-4-methylbenzoic acid

登记号

• MDL号: MFCD00625728
• PubChem SID: 164288556
• PubChem CID: 767891

理论计算性质

• Acid pKa: 3.974582
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.377349
• LogD (pH = 7.4): -1.2622182
• Log P: 1.9112489
• 摩尔折射率: 69.8039 cm^3
• 极化性: 27.112587 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: 142 - 144°C
• 疏水性(logP): 2.812

产品相关信息

• 纯度: 95%