oxan-4-ylmethyl methanesulfonate

• ChemBase ID: 274198
• Molecular Formular: C7H14O4S
• Molecular Mass: 194.24866
• Monoisotopic Mass: 194.06127993
• SMILES: S(=O)(=O)(OCC1CCOCC1)C
• Canonical SMILES: CS(=O)(=O)OCC1CCOCC1
• InChI: InChI=1S/C7H14O4S/c1-12(8,9)11-6-7-2-4-10-5-3-7/h7H,2-6H2,1H3
• InChIKey: HJZXNSXKMBRTJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxan-4-ylmethyl methanesulfonate
• IUPAC Traditional name: oxan-4-ylmethyl methanesulfonate
• Synonyms: oxan-4-ylmethyl methanesulfonate

Database IDs

• MDL Number: MFCD18785628
• PubChem SID: 164330108
• PubChem CID: 15166436

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.160626
• LogD (pH = 7.4): -0.160626
• Log P: -0.160626
• Molar Refractivity: 44.3073 cm^3
• Polarizability: 18.55789 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): -0.227

Product Information

• Purity: 95%