methyl 4-methyl-3-(trichloroprop-2-enamido)thiophene-2-carboxylate

• ChemBase编号: 81643
• 分子式: C10H8Cl3NO3S
• 平均质量: 328.59942
• 单一同位素质量: 326.92904716
• SMILES: s1c(c(NC(=O)C(=C(Cl)Cl)Cl)c(c1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1scc(c1NC(=O)C(=C(Cl)Cl)Cl)C
• InChI: InChI=1S/C10H8Cl3NO3S/c1-4-3-18-7(10(16)17-2)6(4)14-9(15)5(11)8(12)13/h3H,1-2H3,(H,14,15)
• InChIKey: XUZOJYVDGYTVAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-methyl-3-(trichloroprop-2-enamido)thiophene-2-carboxylate
• IUPAC传统名: methyl 4-methyl-3-(trichloroprop-2-enamido)thiophene-2-carboxylate
• 别名: methyl 4-methyl-3-[(2,3,3-trichloroacryloyl)amino]thiophene-2-carboxylate

登记号

• MDL号: MFCD00122352
• PubChem SID: 162068762
• PubChem CID: 2777565

理论计算性质

• Acid pKa: 10.870646
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.190308
• LogD (pH = 7.4): 4.19017
• Log P: 4.1903095
• 摩尔折射率: 84.716 cm^3
• 极化性: 27.546137 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true