2-{[(difluoromethyl)sulfanyl]methyl}furan-3-carboxylic acid

• ChemBase ID: 254851
• Molecular Formular: C7H6F2O3S
• Molecular Mass: 208.1825464
• Monoisotopic Mass: 208.00057149
• SMILES: c1(c(occ1)CSC(F)F)C(=O)O
• Canonical SMILES: FC(SCc1occc1C(=O)O)F
• InChI: InChI=1S/C7H6F2O3S/c8-7(9)13-3-5-4(6(10)11)1-2-12-5/h1-2,7H,3H2,(H,10,11)
• InChIKey: WGCGYFVAXAWGDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(difluoromethyl)sulfanyl]methyl}furan-3-carboxylic acid
• IUPAC Traditional name: 2-{[(difluoromethyl)sulfanyl]methyl}furan-3-carboxylic acid
• Synonyms: 2-{[(difluoromethyl)thio]methyl}-3-furoic acid

Database IDs

• MDL Number: MFCD09863400
• PubChem SID: 164310761
• PubChem CID: 28818973

CALCULATED PROPERTIES

• Acid pKa: 4.282146
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2244779
• LogD (pH = 7.4): -0.5101692
• Log P: 2.4657507
• Molar Refractivity: 43.5324 cm^3
• Polarizability: 16.097637 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.915

Product Information

• Purity: 95%