5-(difluoromethanesulfonylmethyl)furan-2-carboxylic acid

• ChemBase ID: 279557
• Molecular Formular: C7H6F2O5S
• Molecular Mass: 240.1813464
• Monoisotopic Mass: 239.99040073
• SMILES: S(=O)(=O)(Cc1oc(C(=O)O)cc1)C(F)F
• Canonical SMILES: FC(S(=O)(=O)Cc1ccc(o1)C(=O)O)F
• InChI: InChI=1S/C7H6F2O5S/c8-7(9)15(12,13)3-4-1-2-5(14-4)6(10)11/h1-2,7H,3H2,(H,10,11)
• InChIKey: MHYQIEBLGBYRJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(difluoromethanesulfonylmethyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(difluoromethanesulfonylmethyl)furan-2-carboxylic acid
• Synonyms: 5-{[(difluoromethyl)sulfonyl]methyl}-2-furoic acid

Database IDs

• MDL Number: MFCD09863448
• PubChem SID: 164335467
• PubChem CID: 28819693

CALCULATED PROPERTIES

• Acid pKa: 3.1139936
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5455642
• LogD (pH = 7.4): -2.6473067
• Log P: 0.8120825
• Molar Refractivity: 43.9548 cm^3
• Polarizability: 17.45373 Å^3
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.135

Product Information

• Purity: 95%