ethyl 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate

• ChemBase编号: 96420
• 分子式: C14H11F3O2S
• 平均质量: 300.2961496
• 单一同位素质量: 300.04318525
• SMILES: s1c(c(c2ccccc2)cc1C(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1sc(c(c1)c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C14H11F3O2S/c1-2-19-13(18)11-8-10(9-6-4-3-5-7-9)12(20-11)14(15,16)17/h3-8H,2H2,1H3
• InChIKey: JXIKQBGRJBKOKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate
• IUPAC传统名: ethyl 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate
• 别名: Ethyl 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate

登记号

• MDL号: MFCD00113544
• PubChem SID: 162083069
• PubChem CID: 2781475

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.9039254
• LogD (pH = 7.4): 4.9039254
• Log P: 4.9039254
• 摩尔折射率: 70.6158 cm^3
• 极化性: 27.280458 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true