[3-(bromomethyl)oxetan-3-yl]methyl methanesulfonate

• ChemBase ID: 136374
• Molecular Formular: C6H11BrO4S
• Molecular Mass: 259.11814
• Monoisotopic Mass: 257.95614183
• SMILES: CS(=O)(=O)OCC1(COC1)CBr
• Canonical SMILES: BrCC1(COS(=O)(=O)C)COC1
• InChI: InChI=1S/C6H11BrO4S/c1-12(8,9)11-5-6(2-7)3-10-4-6/h2-5H2,1H3
• InChIKey: TYQIOEVNTKGBKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(bromomethyl)oxetan-3-yl]methyl methanesulfonate
• IUPAC Traditional name: [3-(bromomethyl)oxetan-3-yl]methyl methanesulfonate
• Synonyms: [3-(Bromomethyl)-3-oxetanyl]methyl methanesulfonate

Database IDs

• MDL Number: MFCD14586418
• PubChem SID: 162230644
• PubChem CID: 11043465

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.1006316
• LogD (pH = 7.4): -0.1006316
• Log P: -0.1006316
• Molar Refractivity: 47.0046 cm^3
• Polarizability: 19.707966 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 36-43
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317-H319
• GHS Precautionary statements: P280-P305 + P351 + P338

Product Information

• Empirical Formula (Hill Notation): C6H11BrO4S

DETAILS

Sigma Aldrich - L500216

Other Notes
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