oxan-4-ylmethanesulfonyl chloride

• ChemBase ID: 284684
• Molecular Formular: C6H11ClO3S
• Molecular Mass: 198.66774
• Monoisotopic Mass: 198.01174289
• SMILES: S(=O)(=O)(CC1CCOCC1)Cl
• Canonical SMILES: ClS(=O)(=O)CC1CCOCC1
• InChI: InChI=1S/C6H11ClO3S/c7-11(8,9)5-6-1-3-10-4-2-6/h6H,1-5H2
• InChIKey: AFFJSWVSULCYLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxan-4-ylmethanesulfonyl chloride; (oxan-4-yl)methanesulfonyl chloride
• IUPAC Traditional name: oxan-4-ylmethanesulfonyl chloride
• Synonyms: oxan-4-ylmethanesulfonyl chloride; (tetrahydro-2H-pyran-4-yl)methanesulfonyl chloride

Database IDs

• CAS Number: 264608-29-9
• MDL Number: MFCD13190149
• PubChem SID: 180670215
• PubChem CID: 18348392

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.37899882
• LogD (pH = 7.4): 0.37899882
• Log P: 0.37899882
• Molar Refractivity: 43.5205 cm^3
• Polarizability: 17.955732 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.082

Product Information

• Purity: 95%; 98%