5-{[(difluoromethyl)sulfanyl]methyl}furan-2-carboxylic acid

• ChemBase ID: 254980
• Molecular Formular: C7H6F2O3S
• Molecular Mass: 208.1825464
• Monoisotopic Mass: 208.00057149
• SMILES: c1(oc(cc1)CSC(F)F)C(=O)O
• Canonical SMILES: FC(SCc1ccc(o1)C(=O)O)F
• InChI: InChI=1S/C7H6F2O3S/c8-7(9)13-3-4-1-2-5(12-4)6(10)11/h1-2,7H,3H2,(H,10,11)
• InChIKey: QUJDUFZQRQXIQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09863446
• PubChem SID: 164310890
• PubChem CID: 25489730

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.1149757
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.029017363
• LogD (pH = 7.4): -1.0734909
• Log P: 2.3857517
• Molar Refractivity: 43.4099 cm^3
• Polarizability: 16.100155 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 4

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.215

Product Information

• Purity: 95%