5-methyl-3-(trifluoromethylsulfonyl)-2-[1-(trifluoromethylsulfonyl)pyridin-1-ium-3-yl]-4,5-dihydro-1,3-oxazol-3-ium

C11H10F6N2O5S2+2 — CID 134843183

IUPAC5-methyl-3-(trifluoromethylsulfonyl)-2-[1-(trifluoromethylsulfonyl)pyridin-1-ium-3-yl]-4,5-dihydro-1,3-oxazol-3-ium
SMILESCC1C[N+](S(=O)(=O)C(F)(F)F)=C(c2ccc[n+](S(=O)(=O)C(F)(F)F)c2)O1
InChIInChI=1S/C11H10F6N2O5S2/c1-7-5-19(26(22,23)11(15,16)17)9(24-7)8-3-2-4-18(6-8)25(20,21)10(12,13)14/h2-4,6-7H,5H2,1H3/q+2
InChIKeyJEAVKQNTUCBMGV-UHFFFAOYSA-N
MW428.33 g/mol
LogP0.70
Rot. Bonds3

About 5-methyl-3-(trifluoromethylsulfonyl)-2-[1-(trifluoromethylsulfonyl)pyridin-1-ium-3-yl]-4,5-dihydro-1,3-oxazol-3-ium

5-methyl-3-(trifluoromethylsulfonyl)-2-[1-(trifluoromethylsulfonyl)pyridin-1-ium-3-yl]-4,5-dihydro-1,3-oxazol-3-ium (PubChem CID 134843183) has the molecular formula C11H10F6N2O5S2+2 and a molecular weight of 428.33 g/mol. Its IUPAC name is 5-methyl-3-(trifluoromethylsulfonyl)-2-[1-(trifluoromethylsulfonyl)pyridin-1-ium-3-yl]-4,5-dihydro-1,3-oxazol-3-ium.

Molecular Properties

Compound Name5-methyl-3-(trifluoromethylsulfonyl)-2-[1-(trifluoromethylsulfonyl)pyridin-1-ium-3-yl]-4,5-dihydro-1,3-oxazol-3-ium
PubChem CID134843183
Molecular FormulaC11H10F6N2O5S2+2
Molecular Weight428.33 g/mol
Exact Mass427.99
IUPAC Name5-methyl-3-(trifluoromethylsulfonyl)-2-[1-(trifluoromethylsulfonyl)pyridin-1-ium-3-yl]-4,5-dihydro-1,3-oxazol-3-ium
SMILESCC1C[N+](S(=O)(=O)C(F)(F)F)=C(c2ccc[n+](S(=O)(=O)C(F)(F)F)c2)O1
InChIInChI=1S/C11H10F6N2O5S2/c1-7-5-19(26(22,23)11(15,16)17)9(24-7)8-3-2-4-18(6-8)25(20,21)10(12,13)14/h2-4,6-7H,5H2,1H3/q+2
InChIKeyJEAVKQNTUCBMGV-UHFFFAOYSA-N
XLogP0.70
TPSA84.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.33
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(trifluoromethylsulfonyl)-2-[1-(trifluoromethylsulfonyl)pyridin-1-ium-3-yl]-4,5-dihydro-1,3-oxazol-3-ium?
The IUPAC name of 5-methyl-3-(trifluoromethylsulfonyl)-2-[1-(trifluoromethylsulfonyl)pyridin-1-ium-3-yl]-4,5-dihydro-1,3-oxazol-3-ium (CID 134843183) is 5-methyl-3-(trifluoromethylsulfonyl)-2-[1-(trifluoromethylsulfonyl)pyridin-1-ium-3-yl]-4,5-dihydro-1,3-oxazol-3-ium.
What is the SMILES notation for 5-methyl-3-(trifluoromethylsulfonyl)-2-[1-(trifluoromethylsulfonyl)pyridin-1-ium-3-yl]-4,5-dihydro-1,3-oxazol-3-ium?
The canonical SMILES for 5-methyl-3-(trifluoromethylsulfonyl)-2-[1-(trifluoromethylsulfonyl)pyridin-1-ium-3-yl]-4,5-dihydro-1,3-oxazol-3-ium is CC1C[N+](S(=O)(=O)C(F)(F)F)=C(c2ccc[n+](S(=O)(=O)C(F)(F)F)c2)O1.
What is the InChIKey of 5-methyl-3-(trifluoromethylsulfonyl)-2-[1-(trifluoromethylsulfonyl)pyridin-1-ium-3-yl]-4,5-dihydro-1,3-oxazol-3-ium?
The InChIKey is JEAVKQNTUCBMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F6N2O5S2/c1-7-5-19(26(22,23)11(15,16)17)9(24-7)8-3-2-4-18(6-8)25(20,21)10(12,13)14/h2-4,6-7H,5H2,1H3/q+2.
What are the key properties of 5-methyl-3-(trifluoromethylsulfonyl)-2-[1-(trifluoromethylsulfonyl)pyridin-1-ium-3-yl]-4,5-dihydro-1,3-oxazol-3-ium?
5-methyl-3-(trifluoromethylsulfonyl)-2-[1-(trifluoromethylsulfonyl)pyridin-1-ium-3-yl]-4,5-dihydro-1,3-oxazol-3-ium has a molecular weight of 428.33 g/mol, XLogP of 0.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(trifluoromethylsulfonyl)-2-[1-(trifluoromethylsulfonyl)pyridin-1-ium-3-yl]-4,5-dihydro-1,3-oxazol-3-ium is sourced from PubChem (CID 134843183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).