4-hydroxythiophene-2-carboxylic acid

• ChemBase ID: 272643
• Molecular Formular: C5H4O3S
• Molecular Mass: 144.14846
• Monoisotopic Mass: 143.98811499
• SMILES: c1(cc(cs1)O)C(=O)O
• Canonical SMILES: Oc1csc(c1)C(=O)O
• InChI: InChI=1S/C5H4O3S/c6-3-1-4(5(7)8)9-2-3/h1-2,6H,(H,7,8)
• InChIKey: FFIUBSLJPHJUCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxythiophene-2-carboxylic acid
• IUPAC Traditional name: 4-hydroxythiophene-2-carboxylic acid
• Synonyms: 4-hydroxythiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD08695062
• PubChem SID: 164328553
• PubChem CID: 13277907

CALCULATED PROPERTIES

• Acid pKa: 3.3071494
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9364472
• LogD (pH = 7.4): -2.2374897
• Log P: 1.2401447
• Molar Refractivity: 32.185 cm^3
• Polarizability: 12.104943 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 1.362

Product Information

• Purity: 95%