[1-methyl-3-[methyl(phenyl)sulfamoyl]imidazol-1-ium-2-yl] trifluoromethanesulfonate

C12H13F3N3O5S2+ — CID 90410186

IUPAC[1-methyl-3-[methyl(phenyl)sulfamoyl]imidazol-1-ium-2-yl] trifluoromethanesulfonate
SMILESCN(c1ccccc1)S(=O)(=O)n1cc[n+](C)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H13F3N3O5S2/c1-16-8-9-18(11(16)23-24(19,20)12(13,14)15)25(21,22)17(2)10-6-4-3-5-7-10/h3-9H,1-2H3/q+1
InChIKeyAZNUSGUGSVNHMS-UHFFFAOYSA-N
MW400.38 g/mol
LogP0.77
Rot. Bonds5

About [1-methyl-3-[methyl(phenyl)sulfamoyl]imidazol-1-ium-2-yl] trifluoromethanesulfonate

[1-methyl-3-[methyl(phenyl)sulfamoyl]imidazol-1-ium-2-yl] trifluoromethanesulfonate (PubChem CID 90410186) has the molecular formula C12H13F3N3O5S2+ and a molecular weight of 400.38 g/mol. Its IUPAC name is [1-methyl-3-[methyl(phenyl)sulfamoyl]imidazol-1-ium-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-methyl-3-[methyl(phenyl)sulfamoyl]imidazol-1-ium-2-yl] trifluoromethanesulfonate
PubChem CID90410186
Molecular FormulaC12H13F3N3O5S2+
Molecular Weight400.38 g/mol
Exact Mass400.02
IUPAC Name[1-methyl-3-[methyl(phenyl)sulfamoyl]imidazol-1-ium-2-yl] trifluoromethanesulfonate
SMILESCN(c1ccccc1)S(=O)(=O)n1cc[n+](C)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H13F3N3O5S2/c1-16-8-9-18(11(16)23-24(19,20)12(13,14)15)25(21,22)17(2)10-6-4-3-5-7-10/h3-9H,1-2H3/q+1
InChIKeyAZNUSGUGSVNHMS-UHFFFAOYSA-N
XLogP0.77
TPSA89.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 50.77
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_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-3-[methyl(phenyl)sulfamoyl]imidazol-1-ium-2-yl] trifluoromethanesulfonate?
The IUPAC name of [1-methyl-3-[methyl(phenyl)sulfamoyl]imidazol-1-ium-2-yl] trifluoromethanesulfonate (CID 90410186) is [1-methyl-3-[methyl(phenyl)sulfamoyl]imidazol-1-ium-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-methyl-3-[methyl(phenyl)sulfamoyl]imidazol-1-ium-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-methyl-3-[methyl(phenyl)sulfamoyl]imidazol-1-ium-2-yl] trifluoromethanesulfonate is CN(c1ccccc1)S(=O)(=O)n1cc[n+](C)c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [1-methyl-3-[methyl(phenyl)sulfamoyl]imidazol-1-ium-2-yl] trifluoromethanesulfonate?
The InChIKey is AZNUSGUGSVNHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N3O5S2/c1-16-8-9-18(11(16)23-24(19,20)12(13,14)15)25(21,22)17(2)10-6-4-3-5-7-10/h3-9H,1-2H3/q+1.
What are the key properties of [1-methyl-3-[methyl(phenyl)sulfamoyl]imidazol-1-ium-2-yl] trifluoromethanesulfonate?
[1-methyl-3-[methyl(phenyl)sulfamoyl]imidazol-1-ium-2-yl] trifluoromethanesulfonate has a molecular weight of 400.38 g/mol, XLogP of 0.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-3-[methyl(phenyl)sulfamoyl]imidazol-1-ium-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 90410186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).