4-(hydroxymethyl)thiophene-2-carboxylic acid

• ChemBase ID: 292548
• Molecular Formular: C6H6O3S
• Molecular Mass: 158.17504
• Monoisotopic Mass: 158.00376505
• SMILES: OCc1csc(c1)C(=O)O
• Canonical SMILES: OCc1csc(c1)C(=O)O
• InChI: InChI=1S/C6H6O3S/c7-2-4-1-5(6(8)9)10-3-4/h1,3,7H,2H2,(H,8,9)
• InChIKey: TTXFQTISGJIJPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 4-(hydroxymethyl)thiophene-2-carboxylic acid
• Synonyms: 4-(Hydroxymethyl)thiophene-2-carboxylic acid

Database IDs

• CAS Number: 14282-65-6
• PubChem SID: 180678079
• PubChem CID: 17867873

CALCULATED PROPERTIES

• Acid pKa: 3.334179
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3740116
• LogD (pH = 7.4): -2.642274
• Log P: 0.77636033
• Molar Refractivity: 37.02 cm^3
• Polarizability: 13.9256115 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%