1,3-oxazol-3-ium;trifluoromethanesulfonate

C4H4F3NO4S — CID 19748307

IUPAC1,3-oxazol-3-ium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1coc[nH+]1
InChIInChI=1S/C3H3NO.CHF3O3S/c1-2-5-3-4-1;2-1(3,4)8(5,6)7/h1-3H;(H,5,6,7)
InChIKeyVTGSQWNSNWNILC-UHFFFAOYSA-N
MW219.14 g/mol
LogP0.15
Rot. Bonds

About 1,3-oxazol-3-ium;trifluoromethanesulfonate

1,3-oxazol-3-ium;trifluoromethanesulfonate (PubChem CID 19748307) has the molecular formula C4H4F3NO4S and a molecular weight of 219.14 g/mol. Its IUPAC name is 1,3-oxazol-3-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1,3-oxazol-3-ium;trifluoromethanesulfonate
PubChem CID19748307
Molecular FormulaC4H4F3NO4S
Molecular Weight219.14 g/mol
Exact Mass218.98
IUPAC Name1,3-oxazol-3-ium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1coc[nH+]1
InChIInChI=1S/C3H3NO.CHF3O3S/c1-2-5-3-4-1;2-1(3,4)8(5,6)7/h1-3H;(H,5,6,7)
InChIKeyVTGSQWNSNWNILC-UHFFFAOYSA-N
XLogP0.15
TPSA84.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.14
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 1,3-oxazol-3-ium;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 1,3-oxazol-3-ium;trifluoromethanesulfonate?
The IUPAC name of 1,3-oxazol-3-ium;trifluoromethanesulfonate (CID 19748307) is 1,3-oxazol-3-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1,3-oxazol-3-ium;trifluoromethanesulfonate?
The canonical SMILES for 1,3-oxazol-3-ium;trifluoromethanesulfonate is O=S(=O)([O-])C(F)(F)F.c1coc[nH+]1.
What is the InChIKey of 1,3-oxazol-3-ium;trifluoromethanesulfonate?
The InChIKey is VTGSQWNSNWNILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3NO.CHF3O3S/c1-2-5-3-4-1;2-1(3,4)8(5,6)7/h1-3H;(H,5,6,7).
What are the key properties of 1,3-oxazol-3-ium;trifluoromethanesulfonate?
1,3-oxazol-3-ium;trifluoromethanesulfonate has a molecular weight of 219.14 g/mol, XLogP of 0.15, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-oxazol-3-ium;trifluoromethanesulfonate is sourced from PubChem (CID 19748307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).