4-(fluorosulfonyl)thiophene-2-carboxylic acid

• ChemBase ID: 235683
• Molecular Formular: C5H3FO4S2
• Molecular Mass: 210.2033232
• Monoisotopic Mass: 209.9456788
• SMILES: S(=O)(=O)(c1cc(sc1)C(=O)O)F
• Canonical SMILES: OC(=O)c1scc(c1)S(=O)(=O)F
• InChI: InChI=1S/C5H3FO4S2/c6-12(9,10)3-1-4(5(7)8)11-2-3/h1-2H,(H,7,8)
• InChIKey: VKBWICAAHPQULB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22369800
• PubChem SID: 164291593
• PubChem CID: 71755563

CALCULATED PROPERTIES

• Acid pKa: 3.296702
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9835607
• LogD (pH = 7.4): -2.2243733
• Log P: 1.2024239
• Molar Refractivity: 39.7633 cm^3
• Polarizability: 15.697358 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C
• Hydrophobicity(logP): 2.016

Product Information

• Purity: 95%