4-chloro-N-(4-hydroxyphenyl)-N-methyl-3-(trifluoromethyl)benzene-1-sulfonamide

• ChemBase编号: 231835
• 分子式: C14H11ClF3NO3S
• 平均质量: 365.7552496
• 单一同位素质量: 365.01002656
• SMILES: S(=O)(=O)(N(c1ccc(cc1)O)C)c1cc(C(F)(F)F)c(cc1)Cl
• Canonical SMILES: Oc1ccc(cc1)N(S(=O)(=O)c1ccc(c(c1)C(F)(F)F)Cl)C
• InChI: InChI=1S/C14H11ClF3NO3S/c1-19(9-2-4-10(20)5-3-9)23(21,22)11-6-7-13(15)12(8-11)14(16,17)18/h2-8,20H,1H3
• InChIKey: GXWPHUVBNDSGFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-(4-hydroxyphenyl)-N-methyl-3-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC传统名: 4-chloro-N-(4-hydroxyphenyl)-N-methyl-3-(trifluoromethyl)benzenesulfonamide
• 别名: 4-Chloro-N-(4-hydroxy-phenyl)-N-methyl-3-trifluoromethyl-benzenesulfonamide

登记号

• MDL号: MFCD03983063
• PubChem SID: 164287745
• PubChem CID: 2367347

理论计算性质

• Acid pKa: 9.500802
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.862872
• LogD (pH = 7.4): 3.859504
• Log P: 3.862915
• 摩尔折射率: 80.5463 cm^3
• 极化性: 30.815092 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.525

产品相关信息

• 纯度: 95%