methyl 3-hydroxy-5-phenylthiophene-2-carboxylate

• ChemBase ID: 272752
• Molecular Formular: C12H10O3S
• Molecular Mass: 234.271
• Monoisotopic Mass: 234.03506518
• SMILES: c1(sc(cc1O)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(cc1O)c1ccccc1
• InChI: InChI=1S/C12H10O3S/c1-15-12(14)11-9(13)7-10(16-11)8-5-3-2-4-6-8/h2-7,13H,1H3
• InChIKey: NFOGATBBXLOEOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-hydroxy-5-phenylthiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-hydroxy-5-phenylthiophene-2-carboxylate
• Synonyms: methyl 3-hydroxy-5-phenylthiophene-2-carboxylate

Database IDs

• MDL Number: MFCD00692292
• PubChem SID: 164328662
• PubChem CID: 54710750

CALCULATED PROPERTIES

• Acid pKa: 8.369386
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.879408
• LogD (pH = 7.4): 3.8375947
• Log P: 3.8799703
• Molar Refractivity: 61.8744 cm^3
• Polarizability: 24.971333 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 4.176

Product Information

• Purity: 95%