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

• ChemBase ID: 232648
• Molecular Formular: C7H6F2O2S
• Molecular Mass: 192.1831464
• Monoisotopic Mass: 192.00565687
• SMILES: o1c(ccc1CSC(F)F)C=O
• Canonical SMILES: O=Cc1ccc(o1)CSC(F)F
• InChI: InChI=1S/C7H6F2O2S/c8-7(9)12-4-6-2-1-5(3-10)11-6/h1-3,7H,4H2
• InChIKey: GOTVJPNODASOTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04624264
• PubChem SID: 164288558
• PubChem CID: 2400483

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4406712
• LogD (pH = 7.4): 2.4406712
• Log P: 2.4406712
• Molar Refractivity: 42.7377 cm^3
• Polarizability: 15.535162 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.825

Product Information

• Purity: 95%