5-methylthiophene-2,3-dicarboxylic acid

• ChemBase ID: 264359
• Molecular Formular: C7H6O4S
• Molecular Mass: 186.18514
• Monoisotopic Mass: 185.99867967
• SMILES: c1(c(sc(c1)C)C(=O)O)C(=O)O
• Canonical SMILES: Cc1cc(c(s1)C(=O)O)C(=O)O
• InChI: InChI=1S/C7H6O4S/c1-3-2-4(6(8)9)5(12-3)7(10)11/h2H,1H3,(H,8,9)(H,10,11)
• InChIKey: QJPLLRMTCIBCFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylthiophene-2,3-dicarboxylic acid
• IUPAC Traditional name: 5-methylthiophene-2,3-dicarboxylic acid
• Synonyms: 5-methylthiophene-2,3-dicarboxylic acid

Database IDs

• MDL Number: MFCD14705596
• PubChem SID: 164320269
• PubChem CID: 24973058

CALCULATED PROPERTIES

• Acid pKa: 3.471178
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.81944203
• LogD (pH = 7.4): -3.9540007
• Log P: 1.8471538
• Molar Refractivity: 42.5166 cm^3
• Polarizability: 15.671009 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): 0.945

Product Information

• Purity: 95%