5-(methoxymethyl)-3-phenyl-2-(trifluoromethyl)thiophene

• ChemBase编号: 96434
• 分子式: C13H11F3OS
• 平均质量: 272.2860496
• 单一同位素质量: 272.04827063
• SMILES: s1c(c(c2ccccc2)cc1COC)C(F)(F)F
• Canonical SMILES: COCc1sc(c(c1)c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C13H11F3OS/c1-17-8-10-7-11(9-5-3-2-4-6-9)12(18-10)13(14,15)16/h2-7H,8H2,1H3
• InChIKey: SLAVECXLTZKNGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-3-phenyl-2-(trifluoromethyl)thiophene
• IUPAC传统名: 5-(methoxymethyl)-3-phenyl-2-(trifluoromethyl)thiophene
• 别名: 5-(methoxymethyl)-3-phenyl-2-(trifluoromethyl)thiophene

登记号

• MDL号: MFCD00099846
• PubChem SID: 162083083
• PubChem CID: 2781496

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.4194174
• LogD (pH = 7.4): 4.4194174
• Log P: 4.4194174
• 摩尔折射率: 65.409 cm^3
• 极化性: 25.313547 Å^3
• 极化表面积: 9.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true