(2E)-3-(4-ethoxyphenyl)-2-(thiophen-2-yl)prop-2-enoic acid

• ChemBase ID: 250637
• Molecular Formular: C15H14O3S
• Molecular Mass: 274.33486
• Monoisotopic Mass: 274.06636531
• SMILES: C(=C\c1ccc(cc1)OCC)(/c1sccc1)\C(=O)O
• Canonical SMILES: CCOc1ccc(cc1)/C=C(/c1cccs1)\C(=O)O
• InChI: InChI=1S/C15H14O3S/c1-2-18-12-7-5-11(6-8-12)10-13(15(16)17)14-4-3-9-19-14/h3-10H,2H2,1H3,(H,16,17)/b13-10-
• InChIKey: PZCSQTLUNYNINW-RAXLEYEMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-ethoxyphenyl)-2-(thiophen-2-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(4-ethoxyphenyl)-2-(thiophen-2-yl)prop-2-enoic acid
• Synonyms: 3-(4-ethoxyphenyl)-2-thien-2-ylacrylic acid

Database IDs

• MDL Number: MFCD07366457
• PubChem SID: 164306547
• PubChem CID: 7131308

CALCULATED PROPERTIES

• Acid pKa: 3.0536118
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5027163
• LogD (pH = 7.4): 0.4483207
• Log P: 3.916192
• Molar Refractivity: 75.6137 cm^3
• Polarizability: 28.873386 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 3.68

Product Information

• Purity: 95%