(5-bromo-1,2-oxazol-3-yl)methyl methanesulfonate

C5H6BrNO4S — CID 166103429

IUPAC(5-bromo-1,2-oxazol-3-yl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cc(Br)on1
InChIInChI=1S/C5H6BrNO4S/c1-12(8,9)10-3-4-2-5(6)11-7-4/h2H,3H2,1H3
InChIKeyHHVKTFWLULMCID-UHFFFAOYSA-N
MW256.08 g/mol
LogP0.91
Rot. Bonds3

About (5-bromo-1,2-oxazol-3-yl)methyl methanesulfonate

(5-bromo-1,2-oxazol-3-yl)methyl methanesulfonate (PubChem CID 166103429) has the molecular formula C5H6BrNO4S and a molecular weight of 256.08 g/mol. Its IUPAC name is (5-bromo-1,2-oxazol-3-yl)methyl methanesulfonate.

Molecular Properties

Compound Name(5-bromo-1,2-oxazol-3-yl)methyl methanesulfonate
PubChem CID166103429
Molecular FormulaC5H6BrNO4S
Molecular Weight256.08 g/mol
Exact Mass254.92
IUPAC Name(5-bromo-1,2-oxazol-3-yl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cc(Br)on1
InChIInChI=1S/C5H6BrNO4S/c1-12(8,9)10-3-4-2-5(6)11-7-4/h2H,3H2,1H3
InChIKeyHHVKTFWLULMCID-UHFFFAOYSA-N
XLogP0.91
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.08
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-1,2-oxazol-3-yl)methyl methanesulfonate?
The IUPAC name of (5-bromo-1,2-oxazol-3-yl)methyl methanesulfonate (CID 166103429) is (5-bromo-1,2-oxazol-3-yl)methyl methanesulfonate.
What is the SMILES notation for (5-bromo-1,2-oxazol-3-yl)methyl methanesulfonate?
The canonical SMILES for (5-bromo-1,2-oxazol-3-yl)methyl methanesulfonate is CS(=O)(=O)OCc1cc(Br)on1.
What is the InChIKey of (5-bromo-1,2-oxazol-3-yl)methyl methanesulfonate?
The InChIKey is HHVKTFWLULMCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6BrNO4S/c1-12(8,9)10-3-4-2-5(6)11-7-4/h2H,3H2,1H3.
What are the key properties of (5-bromo-1,2-oxazol-3-yl)methyl methanesulfonate?
(5-bromo-1,2-oxazol-3-yl)methyl methanesulfonate has a molecular weight of 256.08 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1,2-oxazol-3-yl)methyl methanesulfonate is sourced from PubChem (CID 166103429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).