5-fluorothiophene-2-carboxylic acid

• ChemBase ID: 288505
• Molecular Formular: C5H3FO2S
• Molecular Mass: 146.1395232
• Monoisotopic Mass: 145.98377856
• SMILES: O=C(c1ccc(F)s1)O
• Canonical SMILES: OC(=O)c1ccc(s1)F
• InChI: InChI=1S/C5H3FO2S/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H,7,8)
• InChIKey: XQURBTZGKJENJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluorothiophene-2-carboxylic acid
• IUPAC Traditional name: 5-fluorothiophene-2-carboxylic acid
• Synonyms: 5-Fluorothiophene-2-carboxylic acid

Database IDs

• CAS Number: 4377-58-6
• PubChem SID: 180674036
• PubChem CID: 11804901

CALCULATED PROPERTIES

• Acid pKa: 3.3328674
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.29921207
• LogD (pH = 7.4): -1.5665213
• Log P: 1.852408
• Molar Refractivity: 29.5804 cm^3
• Polarizability: 11.290184 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%