3-difluoromethanesulfonylthiophene-2-carboxylic acid

• ChemBase ID: 271893
• Molecular Formular: C6H4F2O4S2
• Molecular Mass: 242.2203664
• Monoisotopic Mass: 241.95190705
• SMILES: c1(S(=O)(=O)C(F)F)c(C(=O)O)scc1
• Canonical SMILES: FC(S(=O)(=O)c1ccsc1C(=O)O)F
• InChI: InChI=1S/C6H4F2O4S2/c7-6(8)14(11,12)3-1-2-13-4(3)5(9)10/h1-2,6H,(H,9,10)
• InChIKey: PTPOHXGQPBNIJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-difluoromethanesulfonylthiophene-2-carboxylic acid
• IUPAC Traditional name: 3-difluoromethanesulfonylthiophene-2-carboxylic acid
• Synonyms: 3-(difluoromethane)sulfonylthiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD18380607
• PubChem SID: 164327803
• PubChem CID: 50990489

CALCULATED PROPERTIES

• Acid pKa: 3.056196
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.42851758
• LogD (pH = 7.4): -1.484949
• Log P: 1.98258
• Molar Refractivity: 43.9889 cm^3
• Polarizability: 17.412842 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 1.318

Product Information

• Purity: 95%