5-(methylsulfamoyl)-2-[2-(trifluoromethoxy)phenyl]benzoic acid

• ChemBase编号: 260008
• 分子式: C15H12F3NO5S
• 平均质量: 375.3196896
• 单一同位素质量: 375.03882815
• SMILES: S(=O)(=O)(c1cc(c(c2c(OC(F)(F)F)cccc2)cc1)C(=O)O)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(c(c1)C(=O)O)c1ccccc1OC(F)(F)F
• InChI: InChI=1S/C15H12F3NO5S/c1-19-25(22,23)9-6-7-10(12(8-9)14(20)21)11-4-2-3-5-13(11)24-15(16,17)18/h2-8,19H,1H3,(H,20,21)
• InChIKey: VQNRPXDLKCXQPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methylsulfamoyl)-2-[2-(trifluoromethoxy)phenyl]benzoic acid
• IUPAC传统名: 5-(methylsulfamoyl)-2-[2-(trifluoromethoxy)phenyl]benzoic acid
• 别名: 5-(methylsulfamoyl)-2-[2-(trifluoromethoxy)phenyl]benzoic acid

登记号

• MDL号: MFCD09042407
• PubChem SID: 164315918
• PubChem CID: 16768786

理论计算性质

• Acid pKa: 3.2800212
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3370669
• LogD (pH = 7.4): 0.10792452
• Log P: 3.5388725
• 摩尔折射率: 78.5753 cm^3
• 极化性: 32.6371 Å^3
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 172 - 174°C
• 疏水性(logP): 2.612

产品相关信息

• 纯度: 95%