2-methyl-1,3-oxazol-3-ium;trifluoromethanesulfonate

C5H6F3NO4S — CID 141418678

IUPAC2-methyl-1,3-oxazol-3-ium;trifluoromethanesulfonate
SMILESCc1[nH+]cco1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C4H5NO.CHF3O3S/c1-4-5-2-3-6-4;2-1(3,4)8(5,6)7/h2-3H,1H3;(H,5,6,7)
InChIKeyGYBZCJQYRNGWAA-UHFFFAOYSA-N
MW233.17 g/mol
LogP0.45
Rot. Bonds

About 2-methyl-1,3-oxazol-3-ium;trifluoromethanesulfonate

2-methyl-1,3-oxazol-3-ium;trifluoromethanesulfonate (PubChem CID 141418678) has the molecular formula C5H6F3NO4S and a molecular weight of 233.17 g/mol. Its IUPAC name is 2-methyl-1,3-oxazol-3-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name2-methyl-1,3-oxazol-3-ium;trifluoromethanesulfonate
PubChem CID141418678
Molecular FormulaC5H6F3NO4S
Molecular Weight233.17 g/mol
Exact Mass233.00
IUPAC Name2-methyl-1,3-oxazol-3-ium;trifluoromethanesulfonate
SMILESCc1[nH+]cco1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C4H5NO.CHF3O3S/c1-4-5-2-3-6-4;2-1(3,4)8(5,6)7/h2-3H,1H3;(H,5,6,7)
InChIKeyGYBZCJQYRNGWAA-UHFFFAOYSA-N
XLogP0.45
TPSA84.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.17
LogP ≤ 50.45
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,3-oxazol-3-ium;trifluoromethanesulfonate?
The IUPAC name of 2-methyl-1,3-oxazol-3-ium;trifluoromethanesulfonate (CID 141418678) is 2-methyl-1,3-oxazol-3-ium;trifluoromethanesulfonate.
What is the SMILES notation for 2-methyl-1,3-oxazol-3-ium;trifluoromethanesulfonate?
The canonical SMILES for 2-methyl-1,3-oxazol-3-ium;trifluoromethanesulfonate is Cc1[nH+]cco1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2-methyl-1,3-oxazol-3-ium;trifluoromethanesulfonate?
The InChIKey is GYBZCJQYRNGWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO.CHF3O3S/c1-4-5-2-3-6-4;2-1(3,4)8(5,6)7/h2-3H,1H3;(H,5,6,7).
What are the key properties of 2-methyl-1,3-oxazol-3-ium;trifluoromethanesulfonate?
2-methyl-1,3-oxazol-3-ium;trifluoromethanesulfonate has a molecular weight of 233.17 g/mol, XLogP of 0.45, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,3-oxazol-3-ium;trifluoromethanesulfonate is sourced from PubChem (CID 141418678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).