4-[3-(thiophen-2-yl)prop-2-enoyl]phenyl 4-(trifluoromethyl)benzoate

• ChemBase编号: 96004
• 分子式: C21H13F3O3S
• 平均质量: 402.3863296
• 单一同位素质量: 402.05374994
• SMILES: s1c(ccc1)/C=C/C(=O)c1ccc(cc1)OC(=O)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: O=C(c1ccc(cc1)OC(=O)c1ccc(cc1)C(F)(F)F)/C=C/c1cccs1
• InChI: InChI=1S/C21H13F3O3S/c22-21(23,24)16-7-3-15(4-8-16)20(26)27-17-9-5-14(6-10-17)19(25)12-11-18-2-1-13-28-18/h1-13H
• InChIKey: TYJBEXCITSBMSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(thiophen-2-yl)prop-2-enoyl]phenyl 4-(trifluoromethyl)benzoate
• IUPAC传统名: 4-[3-(thiophen-2-yl)prop-2-enoyl]phenyl 4-(trifluoromethyl)benzoate
• 别名: 4-[3-(2-thienyl)acryloyl]phenyl 4-(trifluoromethyl)benzoate

登记号

• MDL号: MFCD00179539
• PubChem SID: 162082653
• PubChem CID: 5709297

理论计算性质

• Acid pKa: 15.71149
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.3424907
• LogD (pH = 7.4): 6.3424907
• Log P: 6.3424907
• 摩尔折射率: 101.5435 cm^3
• 极化性: 37.19284 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false