2-methyl-3-(trifluoromethylsulfonyl)-1H-imidazol-3-ium

C5H6F3N2O2S+ — CID 71259370

IUPAC2-methyl-3-(trifluoromethylsulfonyl)-1H-imidazol-3-ium
SMILESCc1[nH]cc[n+]1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H5F3N2O2S/c1-4-9-2-3-10(4)13(11,12)5(6,7)8/h2-3H,1H3/p+1
InChIKeyXBECKYMFQIIJLP-UHFFFAOYSA-O
MW215.18 g/mol
LogP0.31
Rot. Bonds1

About 2-methyl-3-(trifluoromethylsulfonyl)-1H-imidazol-3-ium

2-methyl-3-(trifluoromethylsulfonyl)-1H-imidazol-3-ium (PubChem CID 71259370) has the molecular formula C5H6F3N2O2S+ and a molecular weight of 215.18 g/mol. Its IUPAC name is 2-methyl-3-(trifluoromethylsulfonyl)-1H-imidazol-3-ium.

Molecular Properties

Compound Name2-methyl-3-(trifluoromethylsulfonyl)-1H-imidazol-3-ium
PubChem CID71259370
Molecular FormulaC5H6F3N2O2S+
Molecular Weight215.18 g/mol
Exact Mass215.01
IUPAC Name2-methyl-3-(trifluoromethylsulfonyl)-1H-imidazol-3-ium
SMILESCc1[nH]cc[n+]1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H5F3N2O2S/c1-4-9-2-3-10(4)13(11,12)5(6,7)8/h2-3H,1H3/p+1
InChIKeyXBECKYMFQIIJLP-UHFFFAOYSA-O
XLogP0.31
TPSA53.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.18
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-methyl-3-(trifluoromethylsulfonyl)-1H-imidazol-3-ium?
The IUPAC name of 2-methyl-3-(trifluoromethylsulfonyl)-1H-imidazol-3-ium (CID 71259370) is 2-methyl-3-(trifluoromethylsulfonyl)-1H-imidazol-3-ium.
What is the SMILES notation for 2-methyl-3-(trifluoromethylsulfonyl)-1H-imidazol-3-ium?
The canonical SMILES for 2-methyl-3-(trifluoromethylsulfonyl)-1H-imidazol-3-ium is Cc1[nH]cc[n+]1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-methyl-3-(trifluoromethylsulfonyl)-1H-imidazol-3-ium?
The InChIKey is XBECKYMFQIIJLP-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H5F3N2O2S/c1-4-9-2-3-10(4)13(11,12)5(6,7)8/h2-3H,1H3/p+1.
What are the key properties of 2-methyl-3-(trifluoromethylsulfonyl)-1H-imidazol-3-ium?
2-methyl-3-(trifluoromethylsulfonyl)-1H-imidazol-3-ium has a molecular weight of 215.18 g/mol, XLogP of 0.31, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(trifluoromethylsulfonyl)-1H-imidazol-3-ium is sourced from PubChem (CID 71259370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).