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

C10H9BrFNO4S — CID 90954347

IUPAC[3-(4-bromo-3-fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl] methanesulfonate
SMILESCS(=O)(=O)OC1C=C(c2ccc(Br)c(F)c2)NO1
InChIInChI=1S/C10H9BrFNO4S/c1-18(14,15)17-10-5-9(13-16-10)6-2-3-7(11)8(12)4-6/h2-5,10,13H,1H3
InChIKeyDNOFLFAEGDNMQN-UHFFFAOYSA-N
MW338.15 g/mol
LogP1.77
Rot. Bonds3

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

[3-(4-bromo-3-fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl] methanesulfonate (PubChem CID 90954347) has the molecular formula C10H9BrFNO4S and a molecular weight of 338.15 g/mol. Its IUPAC name is [3-(4-bromo-3-fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl] methanesulfonate.

Molecular Properties

Compound Name[3-(4-bromo-3-fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl] methanesulfonate
PubChem CID90954347
Molecular FormulaC10H9BrFNO4S
Molecular Weight338.15 g/mol
Exact Mass336.94
IUPAC Name[3-(4-bromo-3-fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl] methanesulfonate
SMILESCS(=O)(=O)OC1C=C(c2ccc(Br)c(F)c2)NO1
InChIInChI=1S/C10H9BrFNO4S/c1-18(14,15)17-10-5-9(13-16-10)6-2-3-7(11)8(12)4-6/h2-5,10,13H,1H3
InChIKeyDNOFLFAEGDNMQN-UHFFFAOYSA-N
XLogP1.77
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.15
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-Bromo-3-fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methanesulfonic acid
CID 91190401
[3-(4-Bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate
CID 57159829

Frequently Asked Questions

What is the IUPAC name of [3-(4-bromo-3-fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl] methanesulfonate?
The IUPAC name of [3-(4-bromo-3-fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl] methanesulfonate (CID 90954347) is [3-(4-bromo-3-fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl] methanesulfonate.
What is the SMILES notation for [3-(4-bromo-3-fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl] methanesulfonate?
The canonical SMILES for [3-(4-bromo-3-fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl] methanesulfonate is CS(=O)(=O)OC1C=C(c2ccc(Br)c(F)c2)NO1.
What is the InChIKey of [3-(4-bromo-3-fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl] methanesulfonate?
The InChIKey is DNOFLFAEGDNMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFNO4S/c1-18(14,15)17-10-5-9(13-16-10)6-2-3-7(11)8(12)4-6/h2-5,10,13H,1H3.
What are the key properties of [3-(4-bromo-3-fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl] methanesulfonate?
[3-(4-bromo-3-fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl] methanesulfonate has a molecular weight of 338.15 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromo-3-fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl] methanesulfonate is sourced from PubChem (CID 90954347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).