methyl 3-methoxy-5-(trifluoromethyl)thiophene-2-carboxylate

• ChemBase编号: 804927
• 分子式: C8H7F3O3S
• 平均质量: 240.1995896
• 单一同位素质量: 240.00679974
• SMILES: s1c(c(cc1C(F)(F)F)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(cc1OC)C(F)(F)F
• InChI: InChI=1S/C8H7F3O3S/c1-13-4-3-5(8(9,10)11)15-6(4)7(12)14-2/h3H,1-2H3
• InChIKey: BUFKPALRMRXESZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-methoxy-5-(trifluoromethyl)thiophene-2-carboxylate
• IUPAC传统名: methyl 3-methoxy-5-(trifluoromethyl)thiophene-2-carboxylate
• 别名: METHYL 3-METHOXY-5-(TRIFLUOROMETHYL)THIOPHENE-2-CARBOXYLATE

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7422209
• LogD (pH = 7.4): 2.7422209
• Log P: 2.7422209
• 摩尔折射率: 47.1942 cm^3
• 极化性: 17.524223 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%