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

C6H11BrO4S — CID 11043465

IUPAC[3-(bromomethyl)oxetan-3-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1(CBr)COC1
InChIInChI=1S/C6H11BrO4S/c1-12(8,9)11-5-6(2-7)3-10-4-6/h2-5H2,1H3
InChIKeyTYQIOEVNTKGBKZ-UHFFFAOYSA-N
MW259.12 g/mol
LogP0.37
Rot. Bonds4

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

[3-(bromomethyl)oxetan-3-yl]methyl methanesulfonate (PubChem CID 11043465) has the molecular formula C6H11BrO4S and a molecular weight of 259.12 g/mol. Its IUPAC name is [3-(bromomethyl)oxetan-3-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[3-(bromomethyl)oxetan-3-yl]methyl methanesulfonate
PubChem CID11043465
Molecular FormulaC6H11BrO4S
Molecular Weight259.12 g/mol
Exact Mass257.96
IUPAC Name[3-(bromomethyl)oxetan-3-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1(CBr)COC1
InChIInChI=1S/C6H11BrO4S/c1-12(8,9)11-5-6(2-7)3-10-4-6/h2-5H2,1H3
InChIKeyTYQIOEVNTKGBKZ-UHFFFAOYSA-N
XLogP0.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.12
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(bromomethyl)oxetan-3-yl]methyl methanesulfonate?
The IUPAC name of [3-(bromomethyl)oxetan-3-yl]methyl methanesulfonate (CID 11043465) is [3-(bromomethyl)oxetan-3-yl]methyl methanesulfonate.
What is the SMILES notation for [3-(bromomethyl)oxetan-3-yl]methyl methanesulfonate?
The canonical SMILES for [3-(bromomethyl)oxetan-3-yl]methyl methanesulfonate is CS(=O)(=O)OCC1(CBr)COC1.
What is the InChIKey of [3-(bromomethyl)oxetan-3-yl]methyl methanesulfonate?
The InChIKey is TYQIOEVNTKGBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BrO4S/c1-12(8,9)11-5-6(2-7)3-10-4-6/h2-5H2,1H3.
What are the key properties of [3-(bromomethyl)oxetan-3-yl]methyl methanesulfonate?
[3-(bromomethyl)oxetan-3-yl]methyl methanesulfonate has a molecular weight of 259.12 g/mol, XLogP of 0.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(bromomethyl)oxetan-3-yl]methyl methanesulfonate is sourced from PubChem (CID 11043465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).