2-(4-methoxyphenyl)-3-methyl-1,3-oxazol-3-ium;trifluoromethanesulfonate

C12H12F3NO5S — CID 134919793

IUPAC2-(4-methoxyphenyl)-3-methyl-1,3-oxazol-3-ium;trifluoromethanesulfonate
SMILESCOc1ccc(-c2occ[n+]2C)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C11H12NO2.CHF3O3S/c1-12-7-8-14-11(12)9-3-5-10(13-2)6-4-9;2-1(3,4)8(5,6)7/h3-8H,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyLVAPFPRZXMVURK-UHFFFAOYSA-M
MW339.29 g/mol
LogP1.83
Rot. Bonds2

About 2-(4-methoxyphenyl)-3-methyl-1,3-oxazol-3-ium;trifluoromethanesulfonate

2-(4-methoxyphenyl)-3-methyl-1,3-oxazol-3-ium;trifluoromethanesulfonate (PubChem CID 134919793) has the molecular formula C12H12F3NO5S and a molecular weight of 339.29 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-3-methyl-1,3-oxazol-3-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-3-methyl-1,3-oxazol-3-ium;trifluoromethanesulfonate
PubChem CID134919793
Molecular FormulaC12H12F3NO5S
Molecular Weight339.29 g/mol
Exact Mass339.04
IUPAC Name2-(4-methoxyphenyl)-3-methyl-1,3-oxazol-3-ium;trifluoromethanesulfonate
SMILESCOc1ccc(-c2occ[n+]2C)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C11H12NO2.CHF3O3S/c1-12-7-8-14-11(12)9-3-5-10(13-2)6-4-9;2-1(3,4)8(5,6)7/h3-8H,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyLVAPFPRZXMVURK-UHFFFAOYSA-M
XLogP1.83
TPSA83.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.29
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'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-(4-methoxyphenyl)-3-methyl-1,3-oxazol-3-ium;trifluoromethanesulfonate?
The IUPAC name of 2-(4-methoxyphenyl)-3-methyl-1,3-oxazol-3-ium;trifluoromethanesulfonate (CID 134919793) is 2-(4-methoxyphenyl)-3-methyl-1,3-oxazol-3-ium;trifluoromethanesulfonate.
What is the SMILES notation for 2-(4-methoxyphenyl)-3-methyl-1,3-oxazol-3-ium;trifluoromethanesulfonate?
The canonical SMILES for 2-(4-methoxyphenyl)-3-methyl-1,3-oxazol-3-ium;trifluoromethanesulfonate is COc1ccc(-c2occ[n+]2C)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2-(4-methoxyphenyl)-3-methyl-1,3-oxazol-3-ium;trifluoromethanesulfonate?
The InChIKey is LVAPFPRZXMVURK-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H12NO2.CHF3O3S/c1-12-7-8-14-11(12)9-3-5-10(13-2)6-4-9;2-1(3,4)8(5,6)7/h3-8H,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 2-(4-methoxyphenyl)-3-methyl-1,3-oxazol-3-ium;trifluoromethanesulfonate?
2-(4-methoxyphenyl)-3-methyl-1,3-oxazol-3-ium;trifluoromethanesulfonate has a molecular weight of 339.29 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-3-methyl-1,3-oxazol-3-ium;trifluoromethanesulfonate is sourced from PubChem (CID 134919793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).