prop-2-yn-1-yl 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate

• ChemBase编号: 96399
• 分子式: C15H9F3O2S
• 平均质量: 310.2909696
• 单一同位素质量: 310.02753519
• SMILES: s1c(c(c2ccccc2)cc1C(=O)OCC#C)C(F)(F)F
• Canonical SMILES: C#CCOC(=O)c1sc(c(c1)c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C15H9F3O2S/c1-2-8-20-14(19)12-9-11(10-6-4-3-5-7-10)13(21-12)15(16,17)18/h1,3-7,9H,8H2
• InChIKey: SWEIWJJZNBDXDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: prop-2-yn-1-yl 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate
• IUPAC传统名: prop-2-yn-1-yl 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate
• 别名: prop-2-ynyl 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate

登记号

• MDL号: MFCD00110358
• PubChem SID: 162083048
• PubChem CID: 2781445

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.7752004
• LogD (pH = 7.4): 4.7752004
• Log P: 4.7752004
• 摩尔折射率: 73.4474 cm^3
• 极化性: 28.026468 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