3-hydroxythiophene-2-carboxylic acid

• ChemBase ID: 83150
• Molecular Formular: C5H4O3S
• Molecular Mass: 144.14846
• Monoisotopic Mass: 143.98811499
• SMILES: s1ccc(c1C(=O)O)O
• Canonical SMILES: OC(=O)c1sccc1O
• InChI: InChI=1S/C5H4O3S/c6-3-1-2-9-4(3)5(7)8/h1-2,6H,(H,7,8)
• InChIKey: RVDUJCGAAPQDBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxythiophene-2-carboxylic acid
• IUPAC Traditional name: 3-hydroxythiophene-2-carboxylic acid
• Synonyms: 3-Hydroxythiophene-2-carboxylic acid

Database IDs

• CAS Number: 5118-07-0
• MDL Number: MFCD09414719
• PubChem SID: 162070269
• PubChem CID: 54715543

CALCULATED PROPERTIES

• Acid pKa: 3.1099095
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4712849
• LogD (pH = 7.4): -1.5697441
• Log P: 1.8901448
• Molar Refractivity: 32.185 cm^3
• Polarizability: 12.105453 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant