4-{[3-(trifluoromethyl)phenyl]sulfamoyl}benzoic acid

• ChemBase编号: 228696
• 分子式: C14H10F3NO4S
• 平均质量: 345.2937096
• 单一同位素质量: 345.02826347
• SMILES: S(=O)(=O)(Nc1cc(C(F)(F)F)ccc1)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)S(=O)(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H10F3NO4S/c15-14(16,17)10-2-1-3-11(8-10)18-23(21,22)12-6-4-9(5-7-12)13(19)20/h1-8,18H,(H,19,20)
• InChIKey: NOPXPKAQTBKIIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(trifluoromethyl)phenyl]sulfamoyl}benzoic acid
• IUPAC传统名: 4-{[3-(trifluoromethyl)phenyl]sulfamoyl}benzoic acid
• 别名: 4-(3-Trifluoromethyl-phenylsulfamoyl)-benzoic acid

登记号

• MDL号: MFCD00791557
• PubChem SID: 164284606
• PubChem CID: 2304127

理论计算性质

• Acid pKa: 3.5287092
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0312563
• LogD (pH = 7.4): -0.4578398
• Log P: 2.9963424
• 摩尔折射率: 76.1201 cm^3
• 极化性: 28.827528 Å^3
• 极化表面积: 83.47 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: 221 - 223°C
• 疏水性(logP): 3.794

产品相关信息

• 纯度: 95%