(3-methyloxetan-3-yl)methyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 44016
• Molecular Formular: C12H16O4S
• Molecular Mass: 256.31804
• Monoisotopic Mass: 256.07692999
• SMILES: S(=O)(=O)(c1ccc(cc1)C)OCC1(COC1)C
• Canonical SMILES: CC1(COS(=O)(=O)c2ccc(cc2)C)COC1
• InChI: InChI=1S/C12H16O4S/c1-10-3-5-11(6-4-10)17(13,14)16-9-12(2)7-15-8-12/h3-6H,7-9H2,1-2H3
• InChIKey: PZOQQSOZRVZCMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methyloxetan-3-yl)methyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: (3-methyloxetan-3-yl)methyl 4-methylbenzenesulfonate
• Synonyms: (3-Methyl-3-oxetanyl)methyl 4-methylbenzenesulfonate

Database IDs

• CAS Number: 99314-44-0
• MDL Number: MFCD08275394
• PubChem SID: 162048779
• PubChem CID: 5461213

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.268
• LogD (pH = 7.4): 2.268
• Log P: 2.268
• Molar Refractivity: 64.3856 cm^3
• Polarizability: 26.119467 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 51 °C; 50-51°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%; 97+%