4-[2-chloro-5-(trifluoromethyl)benzenesulfonamidomethyl]benzoic acid

• ChemBase编号: 236299
• 分子式: C15H11ClF3NO4S
• 平均质量: 393.7653496
• 单一同位素质量: 393.00494118
• SMILES: S(=O)(=O)(c1cc(C(F)(F)F)ccc1Cl)NCc1ccc(C(=O)O)cc1
• Canonical SMILES: Clc1ccc(cc1S(=O)(=O)NCc1ccc(cc1)C(=O)O)C(F)(F)F
• InChI: InChI=1S/C15H11ClF3NO4S/c16-12-6-5-11(15(17,18)19)7-13(12)25(23,24)20-8-9-1-3-10(4-2-9)14(21)22/h1-7,20H,8H2,(H,21,22)
• InChIKey: WQKYISBKIBZLOH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD06335588
• PubChem SID: 164292209
• PubChem CID: 3403386

理论计算性质

• Acid pKa: 4.065116
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2196758
• LogD (pH = 7.4): 0.5340144
• Log P: 3.6669018
• 摩尔折射率: 85.7599 cm^3
• 极化性: 32.638836 Å^3
• 极化表面积: 83.47 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): 4.363

产品相关信息

• 纯度: 95%