5-(dimethylsulfamoyl)-2-(pyrrolidin-1-yl)benzoic acid

• ChemBase编号: 231739
• 分子式: C13H18N2O4S
• 平均质量: 298.35802
• 单一同位素质量: 298.09872807
• SMILES: S(=O)(=O)(c1cc(c(N2CCCC2)cc1)C(=O)O)N(C)C
• Canonical SMILES: OC(=O)c1cc(ccc1N1CCCC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C13H18N2O4S/c1-14(2)20(18,19)10-5-6-12(11(9-10)13(16)17)15-7-3-4-8-15/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,17)
• InChIKey: DNSUUQZBMYTPIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(dimethylsulfamoyl)-2-(pyrrolidin-1-yl)benzoic acid
• IUPAC传统名: 5-(dimethylsulfamoyl)-2-(pyrrolidin-1-yl)benzoic acid
• 别名: 5-Dimethylsulfamoyl-2-pyrrolidin-1-yl-benzoic acid

登记号

• MDL号: MFCD03980947
• PubChem SID: 164287649
• PubChem CID: 2437275

理论计算性质

• Acid pKa: 4.1623993
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15737382
• LogD (pH = 7.4): -1.8613598
• Log P: 1.198053
• 摩尔折射率: 77.2351 cm^3
• 极化性: 29.461576 Å^3
• 极化表面积: 77.92 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): 2.305

产品相关信息

• 纯度: 95%