2-chloro-5-{[4-(trifluoromethoxy)phenyl]sulfamoyl}benzoic acid

• ChemBase编号: 235855
• 分子式: C14H9ClF3NO5S
• 平均质量: 395.7381696
• 单一同位素质量: 394.98420573
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)Cl)Nc1ccc(OC(F)(F)F)cc1
• Canonical SMILES: OC(=O)c1cc(ccc1Cl)S(=O)(=O)Nc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C14H9ClF3NO5S/c15-12-6-5-10(7-11(12)13(20)21)25(22,23)19-8-1-3-9(4-2-8)24-14(16,17)18/h1-7,19H,(H,20,21)
• InChIKey: VBKISLAQNXWKMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-{[4-(trifluoromethoxy)phenyl]sulfamoyl}benzoic acid
• IUPAC传统名: 2-chloro-5-{[4-(trifluoromethoxy)phenyl]sulfamoyl}benzoic acid
• 别名: 2-chloro-5-({[4-(trifluoromethoxy)phenyl]amino}sulfonyl)benzoic acid

登记号

• MDL号: MFCD06334884
• PubChem SID: 164291765
• PubChem CID: 2109240

理论计算性质

• Acid pKa: 2.7401981
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4600505
• LogD (pH = 7.4): 0.5667968
• Log P: 4.1536503
• 摩尔折射率: 78.0215 cm^3
• 极化性: 31.623865 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

• 疏水性(logP): 4.063

产品相关信息

• 纯度: 95%