[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methyl acetate

• ChemBase编号: 96432
• 分子式: C14H11F3O2S
• 平均质量: 300.2961496
• 单一同位素质量: 300.04318525
• SMILES: s1c(c(c2ccccc2)cc1COC(=O)C)C(F)(F)F
• Canonical SMILES: CC(=O)OCc1sc(c(c1)c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C14H11F3O2S/c1-9(18)19-8-11-7-12(10-5-3-2-4-6-10)13(20-11)14(15,16)17/h2-7H,8H2,1H3
• InChIKey: FWVIPIDZMKTUNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methyl acetate
• IUPAC传统名: [4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methyl acetate
• 别名: [4-phenyl-5-(trifluoromethyl)-2-thienyl]methyl acetate

登记号

• MDL号: MFCD00099847
• PubChem SID: 162083081
• PubChem CID: 2781493

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.2174163
• LogD (pH = 7.4): 4.2174163
• Log P: 4.2174163
• 摩尔折射率: 69.8093 cm^3
• 极化性: 27.282167 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