thieno[3,2-b]furan-5-carboxylic acid

• ChemBase ID: 277014
• Molecular Formular: C7H4O3S
• Molecular Mass: 168.16986
• Monoisotopic Mass: 167.98811499
• SMILES: c1(sc2c(c1)occ2)C(=O)O
• Canonical SMILES: OC(=O)c1cc2c(s1)cco2
• InChI: InChI=1S/C7H4O3S/c8-7(9)6-3-4-5(11-6)1-2-10-4/h1-3H,(H,8,9)
• InChIKey: MALCJMFVEYGYEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thieno[3,2-b]furan-5-carboxylic acid
• IUPAC Traditional name: thieno[3,2-b]furan-5-carboxylic acid
• Synonyms: thieno[3,2-b]furan-5-carboxylic acid

Database IDs

• MDL Number: MFCD19686287
• PubChem SID: 164332924
• PubChem CID: 54594453

CALCULATED PROPERTIES

• Acid pKa: 3.2898304
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.38356197
• LogD (pH = 7.4): -1.6192952
• Log P: 1.8089396
• Molar Refractivity: 38.8293 cm^3
• Polarizability: 15.781916 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): 2.419

Product Information

• Purity: 95%