oxan-4-ylmethanesulfonyl fluoride

• ChemBase ID: 284772
• Molecular Formular: C6H11FO3S
• Molecular Mass: 182.2131432
• Monoisotopic Mass: 182.04129343
• SMILES: S(=O)(=O)(CC1CCOCC1)F
• Canonical SMILES: FS(=O)(=O)CC1CCOCC1
• InChI: InChI=1S/C6H11FO3S/c7-11(8,9)5-6-1-3-10-4-2-6/h6H,1-5H2
• InChIKey: DWTWFCFQDGUAGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxan-4-ylmethanesulfonyl fluoride
• IUPAC Traditional name: oxan-4-ylmethanesulfonyl fluoride
• Synonyms: oxan-4-ylmethanesulfonyl fluoride

Database IDs

• MDL Number: MFCD20731142
• PubChem SID: 180670303
• PubChem CID: 56828043

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.09140956
• LogD (pH = 7.4): 0.09140956
• Log P: 0.09140956
• Molar Refractivity: 38.8855 cm^3
• Polarizability: 15.842135 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C
• Hydrophobicity(logP): 0.307

Product Information

• Purity: 95%