1H-imidazole;methyl trifluoromethanesulfonate

C5H7F3N2O3S — CID 87843264

IUPAC1H-imidazole;methyl trifluoromethanesulfonate
SMILESCOS(=O)(=O)C(F)(F)F.c1c[nH]cn1
InChIInChI=1S/C3H4N2.C2H3F3O3S/c1-2-5-3-4-1;1-8-9(6,7)2(3,4)5/h1-3H,(H,4,5);1H3
InChIKeyLTSJPGQSRWVNIT-UHFFFAOYSA-N
MW232.18 g/mol
LogP0.89
Rot. Bonds1

About 1H-imidazole;methyl trifluoromethanesulfonate

1H-imidazole;methyl trifluoromethanesulfonate (PubChem CID 87843264) has the molecular formula C5H7F3N2O3S and a molecular weight of 232.18 g/mol. Its IUPAC name is 1H-imidazole;methyl trifluoromethanesulfonate.

Molecular Properties

Compound Name1H-imidazole;methyl trifluoromethanesulfonate
PubChem CID87843264
Molecular FormulaC5H7F3N2O3S
Molecular Weight232.18 g/mol
Exact Mass232.01
IUPAC Name1H-imidazole;methyl trifluoromethanesulfonate
SMILESCOS(=O)(=O)C(F)(F)F.c1c[nH]cn1
InChIInChI=1S/C3H4N2.C2H3F3O3S/c1-2-5-3-4-1;1-8-9(6,7)2(3,4)5/h1-3H,(H,4,5);1H3
InChIKeyLTSJPGQSRWVNIT-UHFFFAOYSA-N
XLogP0.89
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.18
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 1H-imidazole;methyl trifluoromethanesulfonate?
The IUPAC name of 1H-imidazole;methyl trifluoromethanesulfonate (CID 87843264) is 1H-imidazole;methyl trifluoromethanesulfonate.
What is the SMILES notation for 1H-imidazole;methyl trifluoromethanesulfonate?
The canonical SMILES for 1H-imidazole;methyl trifluoromethanesulfonate is COS(=O)(=O)C(F)(F)F.c1c[nH]cn1.
What is the InChIKey of 1H-imidazole;methyl trifluoromethanesulfonate?
The InChIKey is LTSJPGQSRWVNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N2.C2H3F3O3S/c1-2-5-3-4-1;1-8-9(6,7)2(3,4)5/h1-3H,(H,4,5);1H3.
What are the key properties of 1H-imidazole;methyl trifluoromethanesulfonate?
1H-imidazole;methyl trifluoromethanesulfonate has a molecular weight of 232.18 g/mol, XLogP of 0.89, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-imidazole;methyl trifluoromethanesulfonate is sourced from PubChem (CID 87843264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).