4-methyl-3-[4-(trichloroprop-2-enamido)benzenesulfonamido]thiophene-2-carboxylic acid

• ChemBase编号: 81695
• 分子式: C15H11Cl3N2O5S2
• 平均质量: 469.74724
• 单一同位素质量: 467.9174965
• SMILES: S(=O)(=O)(c1ccc(cc1)NC(=O)C(=C(Cl)Cl)Cl)Nc1c(scc1C)C(=O)O
• Canonical SMILES: ClC(=C(C(=O)Nc1ccc(cc1)S(=O)(=O)Nc1c(C)csc1C(=O)O)Cl)Cl
• InChI: InChI=1S/C15H11Cl3N2O5S2/c1-7-6-26-12(15(22)23)11(7)20-27(24,25)9-4-2-8(3-5-9)19-14(21)10(16)13(17)18/h2-6,20H,1H3,(H,19,21)(H,22,23)
• InChIKey: BZPMTAVYUCWHHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-[4-(trichloroprop-2-enamido)benzenesulfonamido]thiophene-2-carboxylic acid
• IUPAC传统名: 4-methyl-3-[4-(trichloroprop-2-enamido)benzenesulfonamido]thiophene-2-carboxylic acid
• 别名: 4-methyl-3-[({4-[(2,3,3-trichloroacryloyl)amino]phenyl}sulphonyl)amino]thiophene-2-carboxylic acid

登记号

• MDL号: MFCD00111729
• PubChem SID: 162068814
• PubChem CID: 2777634

理论计算性质

• Acid pKa: 3.8147206
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.991176
• LogD (pH = 7.4): 0.22151509
• Log P: 3.6820807
• 摩尔折射率: 116.7791 cm^3
• 极化性: 40.363754 Å^3
• 极化表面积: 112.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true