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

• ChemBase编号: 96439
• 分子式: C17H17F3O2S
• 平均质量: 342.3758896
• 单一同位素质量: 342.09013544
• SMILES: s1c(c(c2ccccc2)cc1COC(=O)C(C)(C)C)C(F)(F)F
• Canonical SMILES: O=C(C(C)(C)C)OCc1sc(c(c1)c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C17H17F3O2S/c1-16(2,3)15(21)22-10-12-9-13(11-7-5-4-6-8-11)14(23-12)17(18,19)20/h4-9H,10H2,1-3H3
• InChIKey: AUTFHMIRZWKXHB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00099853
• PubChem SID: 162083088
• PubChem CID: 2781503

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 6.0169525
• LogD (pH = 7.4): 6.0169525
• Log P: 6.0169525
• 摩尔折射率: 83.5117 cm^3
• 极化性: 32.74954 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false