ethyl 5-(trifluoroacetyl)-3-(trifluoromethyl)naphtho[1,2-b]thiophene-2-carboxylate

• ChemBase编号: 97114
• 分子式: C18H10F6O3S
• 平均质量: 420.3256192
• 单一同位素质量: 420.0254845
• SMILES: s1c2c(cc(c3ccccc23)C(=O)C(F)(F)F)c(c1C(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1sc2c(c1C(F)(F)F)cc(c1c2cccc1)C(=O)C(F)(F)F
• InChI: InChI=1S/C18H10F6O3S/c1-2-27-16(26)14-12(17(19,20)21)11-7-10(15(25)18(22,23)24)8-5-3-4-6-9(8)13(11)28-14/h3-7H,2H2,1H3
• InChIKey: UUAHUNQEDSEPRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(trifluoroacetyl)-3-(trifluoromethyl)naphtho[1,2-b]thiophene-2-carboxylate
• IUPAC传统名: ethyl 5-(trifluoroacetyl)-3-(trifluoromethyl)naphtho[1,2-b]thiophene-2-carboxylate
• 别名: Ethyl 5-(trifluoroacetyl)-3-(trifluoromethyl)naphtho[1,2-b]thiophene-2-carboxylate

登记号

• PubChem SID: 162104353
• PubChem CID: 45933635

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.8992963
• LogD (pH = 7.4): 5.8992963
• Log P: 5.8992963
• 摩尔折射率: 89.793 cm^3
• 极化性: 34.52475 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: Irritant