oxan-4-yl methanesulfonate

• ChemBase ID: 248768
• Molecular Formular: C6H12O4S
• Molecular Mass: 180.22208
• Monoisotopic Mass: 180.04562986
• SMILES: S(=O)(=O)(OC1CCOCC1)C
• Canonical SMILES: CS(=O)(=O)OC1CCOCC1
• InChI: InChI=1S/C6H12O4S/c1-11(7,8)10-6-2-4-9-5-3-6/h6H,2-5H2,1H3
• InChIKey: GSEZHCLWHDZJAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11505063
• PubChem SID: 164304678
• PubChem CID: 11344352

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.6212267
• LogD (pH = 7.4): -0.6212267
• Log P: -0.6212267
• Molar Refractivity: 39.4893 cm^3
• Polarizability: 16.74008 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.846

Product Information

• Purity: 95%