1,2-oxazol-3-yl trifluoromethanesulfonate

C4H2F3NO4S — CID 154289043

IUPAC1,2-oxazol-3-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccon1)C(F)(F)F
InChIInChI=1S/C4H2F3NO4S/c5-4(6,7)13(9,10)12-3-1-2-11-8-3/h1-2H
InChIKeyYCZJKQDBDJBHEJ-UHFFFAOYSA-N
MW217.12 g/mol
LogP0.90
Rot. Bonds2

About 1,2-oxazol-3-yl trifluoromethanesulfonate

1,2-oxazol-3-yl trifluoromethanesulfonate (PubChem CID 154289043) has the molecular formula C4H2F3NO4S and a molecular weight of 217.12 g/mol. Its IUPAC name is 1,2-oxazol-3-yl trifluoromethanesulfonate.

Molecular Properties

Compound Name1,2-oxazol-3-yl trifluoromethanesulfonate
PubChem CID154289043
Molecular FormulaC4H2F3NO4S
Molecular Weight217.12 g/mol
Exact Mass216.97
IUPAC Name1,2-oxazol-3-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccon1)C(F)(F)F
InChIInChI=1S/C4H2F3NO4S/c5-4(6,7)13(9,10)12-3-1-2-11-8-3/h1-2H
InChIKeyYCZJKQDBDJBHEJ-UHFFFAOYSA-N
XLogP0.90
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.12
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1,2-oxazol-3-yl trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2-oxazol-3-yl trifluoromethanesulfonate?
The IUPAC name of 1,2-oxazol-3-yl trifluoromethanesulfonate (CID 154289043) is 1,2-oxazol-3-yl trifluoromethanesulfonate.
What is the SMILES notation for 1,2-oxazol-3-yl trifluoromethanesulfonate?
The canonical SMILES for 1,2-oxazol-3-yl trifluoromethanesulfonate is O=S(=O)(Oc1ccon1)C(F)(F)F.
What is the InChIKey of 1,2-oxazol-3-yl trifluoromethanesulfonate?
The InChIKey is YCZJKQDBDJBHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2F3NO4S/c5-4(6,7)13(9,10)12-3-1-2-11-8-3/h1-2H.
What are the key properties of 1,2-oxazol-3-yl trifluoromethanesulfonate?
1,2-oxazol-3-yl trifluoromethanesulfonate has a molecular weight of 217.12 g/mol, XLogP of 0.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-oxazol-3-yl trifluoromethanesulfonate is sourced from PubChem (CID 154289043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).