2,3-dimethylimidazol-3-ium-1-sulfonyl fluoride;trifluoromethanesulfonate

C6H8F4N2O5S2 — CID 134821835

IUPAC2,3-dimethylimidazol-3-ium-1-sulfonyl fluoride;trifluoromethanesulfonate
SMILESCc1n(S(=O)(=O)F)cc[n+]1C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C5H8FN2O2S.CHF3O3S/c1-5-7(2)3-4-8(5)11(6,9)10;2-1(3,4)8(5,6)7/h3-4H,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyYAZBWGHMIMMBFC-UHFFFAOYSA-M
MW328.27 g/mol
LogP-0.27
Rot. Bonds1

About 2,3-dimethylimidazol-3-ium-1-sulfonyl fluoride;trifluoromethanesulfonate

2,3-dimethylimidazol-3-ium-1-sulfonyl fluoride;trifluoromethanesulfonate (PubChem CID 134821835) has the molecular formula C6H8F4N2O5S2 and a molecular weight of 328.27 g/mol. Its IUPAC name is 2,3-dimethylimidazol-3-ium-1-sulfonyl fluoride;trifluoromethanesulfonate.

Molecular Properties

Compound Name2,3-dimethylimidazol-3-ium-1-sulfonyl fluoride;trifluoromethanesulfonate
PubChem CID134821835
Molecular FormulaC6H8F4N2O5S2
Molecular Weight328.27 g/mol
Exact Mass327.98
IUPAC Name2,3-dimethylimidazol-3-ium-1-sulfonyl fluoride;trifluoromethanesulfonate
SMILESCc1n(S(=O)(=O)F)cc[n+]1C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C5H8FN2O2S.CHF3O3S/c1-5-7(2)3-4-8(5)11(6,9)10;2-1(3,4)8(5,6)7/h3-4H,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyYAZBWGHMIMMBFC-UHFFFAOYSA-M
XLogP-0.27
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.27
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2,3-dimethylimidazol-3-ium-1-sulfonyl fluoride;trifluoromethanesulfonate?
The IUPAC name of 2,3-dimethylimidazol-3-ium-1-sulfonyl fluoride;trifluoromethanesulfonate (CID 134821835) is 2,3-dimethylimidazol-3-ium-1-sulfonyl fluoride;trifluoromethanesulfonate.
What is the SMILES notation for 2,3-dimethylimidazol-3-ium-1-sulfonyl fluoride;trifluoromethanesulfonate?
The canonical SMILES for 2,3-dimethylimidazol-3-ium-1-sulfonyl fluoride;trifluoromethanesulfonate is Cc1n(S(=O)(=O)F)cc[n+]1C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2,3-dimethylimidazol-3-ium-1-sulfonyl fluoride;trifluoromethanesulfonate?
The InChIKey is YAZBWGHMIMMBFC-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H8FN2O2S.CHF3O3S/c1-5-7(2)3-4-8(5)11(6,9)10;2-1(3,4)8(5,6)7/h3-4H,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 2,3-dimethylimidazol-3-ium-1-sulfonyl fluoride;trifluoromethanesulfonate?
2,3-dimethylimidazol-3-ium-1-sulfonyl fluoride;trifluoromethanesulfonate has a molecular weight of 328.27 g/mol, XLogP of -0.27, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylimidazol-3-ium-1-sulfonyl fluoride;trifluoromethanesulfonate is sourced from PubChem (CID 134821835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).