(2Z)-3-(4-methoxyphenyl)-2-(thiophen-2-yl)prop-2-enoic acid

• ChemBase ID: 248809
• Molecular Formular: C14H12O3S
• Molecular Mass: 260.30828
• Monoisotopic Mass: 260.05071524
• SMILES: C(=C\c1ccc(cc1)OC)(\c1sccc1)/C(=O)O
• Canonical SMILES: COc1ccc(cc1)/C=C(\c1cccs1)/C(=O)O
• InChI: InChI=1S/C14H12O3S/c1-17-11-6-4-10(5-7-11)9-12(14(15)16)13-3-2-8-18-13/h2-9H,1H3,(H,15,16)/b12-9+
• InChIKey: MEIFYXYZGUQOKP-FMIVXFBMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 104314-01-4
• MDL Number: MFCD02854505
• PubChem SID: 164304719
• PubChem CID: 6390190

CALCULATED PROPERTIES

• Acid pKa: 3.6491466
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7114596
• LogD (pH = 7.4): 0.23413315
• Log P: 3.559384
• Molar Refractivity: 70.8651 cm^3
• Polarizability: 27.035564 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): 3.152

Product Information

• Purity: 95%