3-{[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl}benzoic acid

• ChemBase编号: 228619
• 分子式: C14H9ClF3NO4S
• 平均质量: 379.7387696
• 单一同位素质量: 378.98929111
• SMILES: S(=O)(=O)(Nc1cc(C(F)(F)F)ccc1Cl)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)S(=O)(=O)Nc1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C14H9ClF3NO4S/c15-11-5-4-9(14(16,17)18)7-12(11)19-24(22,23)10-3-1-2-8(6-10)13(20)21/h1-7,19H,(H,20,21)
• InChIKey: KJQMJTKIOYXMAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl}benzoic acid
• IUPAC传统名: 3-{[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl}benzoic acid
• 别名: 3-(2-Chloro-5-trifluoromethyl-phenylsulfamoyl)-benzoic acid

登记号

• MDL号: MFCD02706593
• PubChem SID: 164284529
• PubChem CID: 2314090

理论计算性质

• Acid pKa: 3.7436485
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8435842
• LogD (pH = 7.4): 0.299288
• Log P: 3.600387
• 摩尔折射率: 80.9249 cm^3
• 极化性: 30.81919 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

• 疏水性(logP): 3.971

产品相关信息

• 纯度: 95%