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

• ChemBase ID: 96004
• Molecular Formular: C21H13F3O3S
• Molecular Mass: 402.3863296
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(thiophen-2-yl)prop-2-enoyl]phenyl 4-(trifluoromethyl)benzoate
• IUPAC Traditional name: 4-[3-(thiophen-2-yl)prop-2-enoyl]phenyl 4-(trifluoromethyl)benzoate
• Synonyms: 4-[3-(2-thienyl)acryloyl]phenyl 4-(trifluoromethyl)benzoate

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 15.71149
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.3424907
• LogD (pH = 7.4): 6.3424907
• Log P: 6.3424907
• Molar Refractivity: 101.5435 cm^3
• Polarizability: 37.19284 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false