(3-methyloxetan-3-yl)methyl methanesulfonate

• ChemBase ID: 276486
• Molecular Formular: C6H12O4S
• Molecular Mass: 180.22208
• Monoisotopic Mass: 180.04562986
• SMILES: S(=O)(=O)(OCC1(COC1)C)C
• Canonical SMILES: CC1(COS(=O)(=O)C)COC1
• InChI: InChI=1S/C6H12O4S/c1-6(3-9-4-6)5-10-11(2,7)8/h3-5H2,1-2H3
• InChIKey: UEDUZYXWOZILMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methyloxetan-3-yl)methyl methanesulfonate
• IUPAC Traditional name: (3-methyloxetan-3-yl)methyl methanesulfonate
• Synonyms: (3-methyloxetan-3-yl)methyl methanesulfonate

Database IDs

• MDL Number: MFCD19382206
• PubChem SID: 164332396
• PubChem CID: 11084479

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.35994756
• LogD (pH = 7.4): -0.35994756
• Log P: -0.35994756
• Molar Refractivity: 39.1954 cm^3
• Polarizability: 16.74008 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32 - 34°C
• Hydrophobicity(logP): 0.332

Product Information

• Purity: 95%