thiophene-2,4-dicarboxylic acid

• ChemBase ID: 267868
• Molecular Formular: C6H4O4S
• Molecular Mass: 172.15856
• Monoisotopic Mass: 171.98302961
• SMILES: c1(cc(sc1)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)c1scc(c1)C(=O)O
• InChI: InChI=1S/C6H4O4S/c7-5(8)3-1-4(6(9)10)11-2-3/h1-2H,(H,7,8)(H,9,10)
• InChIKey: QYBBDSGVPGCWTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thiophene-2,4-dicarboxylic acid
• IUPAC Traditional name: thiophene-2,4-dicarboxylic acid
• Synonyms: thiophene-2,4-dicarboxylic acid

Database IDs

• MDL Number: MFCD00159563
• PubChem SID: 164323778
• PubChem CID: 255851

CALCULATED PROPERTIES

• Acid pKa: 3.1073406
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9019074
• LogD (pH = 7.4): -5.573881
• Log P: 1.201293
• Molar Refractivity: 37.4603 cm^3
• Polarizability: 13.944882 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 279 - 281°C
• Hydrophobicity(logP): 1.566

Product Information

• Purity: 95%