3-ethoxy-5-phenylthiophene-2-carboxylic acid

• ChemBase ID: 259641
• Molecular Formular: C13H12O3S
• Molecular Mass: 248.29758
• Monoisotopic Mass: 248.05071524
• SMILES: c1(sc(cc1OCC)c1ccccc1)C(=O)O
• Canonical SMILES: CCOc1cc(sc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C13H12O3S/c1-2-16-10-8-11(17-12(10)13(14)15)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,14,15)
• InChIKey: MOYWXOIHUAIRAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-5-phenylthiophene-2-carboxylic acid
• IUPAC Traditional name: 3-ethoxy-5-phenylthiophene-2-carboxylic acid
• Synonyms: 3-ethoxy-5-phenylthiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD12197017
• PubChem SID: 164315551
• PubChem CID: 14154196

CALCULATED PROPERTIES

• Acid pKa: 4.0876656
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9612589
• LogD (pH = 7.4): 0.28012648
• Log P: 3.386778
• Molar Refractivity: 66.3362 cm^3
• Polarizability: 26.630926 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 3.95

Product Information

• Purity: 95%