3-methoxy-5-phenylthiophene-2-carboxylic acid

• ChemBase ID: 259640
• Molecular Formular: C12H10O3S
• Molecular Mass: 234.271
• Monoisotopic Mass: 234.03506518
• SMILES: c1(sc(cc1OC)c1ccccc1)C(=O)O
• Canonical SMILES: COc1cc(sc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C12H10O3S/c1-15-9-7-10(16-11(9)12(13)14)8-5-3-2-4-6-8/h2-7H,1H3,(H,13,14)
• InChIKey: SHXNBNKHMSBRTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12197016
• PubChem SID: 164315550
• PubChem CID: 14154198

CALCULATED PROPERTIES

• Acid pKa: 4.0887227
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.605461
• LogD (pH = 7.4): -0.07602343
• Log P: 3.0299702
• Molar Refractivity: 61.5876 cm^3
• Polarizability: 24.790506 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 3.421

Product Information

• Purity: 95%