5-formylthiophene-3-carboxylic acid

• ChemBase ID: 236499
• Molecular Formular: C6H4O3S
• Molecular Mass: 156.15916
• Monoisotopic Mass: 155.98811499
• SMILES: c1(cc(sc1)C=O)C(=O)O
• Canonical SMILES: O=Cc1scc(c1)C(=O)O
• InChI: InChI=1S/C6H4O3S/c7-2-5-1-4(3-10-5)6(8)9/h1-3H,(H,8,9)
• InChIKey: DZWLJMCEXWXWRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-formylthiophene-3-carboxylic acid
• IUPAC Traditional name: 5-formylthiophene-3-carboxylic acid
• Synonyms: 5-formylthiophene-3-carboxylic acid

Database IDs

• MDL Number: MFCD01859867
• PubChem SID: 164292409
• PubChem CID: 818883

CALCULATED PROPERTIES

• Acid pKa: 3.5369213
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.69993937
• LogD (pH = 7.4): -2.1078146
• Log P: 1.2562125
• Molar Refractivity: 36.7881 cm^3
• Polarizability: 13.392735 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 1.314

Product Information

• Purity: 95%