5-(methylsulfanyl)furan-2-carboxylic acid

• ChemBase ID: 273180
• Molecular Formular: C6H6O3S
• Molecular Mass: 158.17504
• Monoisotopic Mass: 158.00376505
• SMILES: c1(oc(cc1)SC)C(=O)O
• Canonical SMILES: CSc1ccc(o1)C(=O)O
• InChI: InChI=1S/C6H6O3S/c1-10-5-3-2-4(9-5)6(7)8/h2-3H,1H3,(H,7,8)
• InChIKey: PNYVTYSSGKJUSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methylsulfanyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(methylsulfanyl)furan-2-carboxylic acid
• Synonyms: 5-(methylsulfanyl)furan-2-carboxylic acid

Database IDs

• MDL Number: MFCD16692249
• PubChem SID: 164329090
• PubChem CID: 23322312

CALCULATED PROPERTIES

• Acid pKa: 3.1307077
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9335196
• LogD (pH = 7.4): -2.048274
• Log P: 1.4085835
• Molar Refractivity: 37.7173 cm^3
• Polarizability: 14.522584 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 1.684

Product Information

• Purity: 95%