[3-(4-bromo-3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate

C11H11BrFNO4S — CID 59749462

IUPAC[3-(4-bromo-3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CC(c2ccc(Br)c(F)c2)=NO1
InChIInChI=1S/C11H11BrFNO4S/c1-19(15,16)17-6-8-5-11(14-18-8)7-2-3-9(12)10(13)4-7/h2-4,8H,5-6H2,1H3
InChIKeyRZGJLMXWUYRJEQ-UHFFFAOYSA-N
MW352.18 g/mol
LogP2.06
Rot. Bonds4

About [3-(4-bromo-3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate

[3-(4-bromo-3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate (PubChem CID 59749462) has the molecular formula C11H11BrFNO4S and a molecular weight of 352.18 g/mol. Its IUPAC name is [3-(4-bromo-3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[3-(4-bromo-3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate
PubChem CID59749462
Molecular FormulaC11H11BrFNO4S
Molecular Weight352.18 g/mol
Exact Mass350.96
IUPAC Name[3-(4-bromo-3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CC(c2ccc(Br)c(F)c2)=NO1
InChIInChI=1S/C11H11BrFNO4S/c1-19(15,16)17-6-8-5-11(14-18-8)7-2-3-9(12)10(13)4-7/h2-4,8H,5-6H2,1H3
InChIKeyRZGJLMXWUYRJEQ-UHFFFAOYSA-N
XLogP2.06
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.18
LogP ≤ 52.06
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 [3-(4-bromo-3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate?
The IUPAC name of [3-(4-bromo-3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate (CID 59749462) is [3-(4-bromo-3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate.
What is the SMILES notation for [3-(4-bromo-3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate?
The canonical SMILES for [3-(4-bromo-3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate is CS(=O)(=O)OCC1CC(c2ccc(Br)c(F)c2)=NO1.
What is the InChIKey of [3-(4-bromo-3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate?
The InChIKey is RZGJLMXWUYRJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFNO4S/c1-19(15,16)17-6-8-5-11(14-18-8)7-2-3-9(12)10(13)4-7/h2-4,8H,5-6H2,1H3.
What are the key properties of [3-(4-bromo-3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate?
[3-(4-bromo-3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate has a molecular weight of 352.18 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromo-3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate is sourced from PubChem (CID 59749462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).