(1-hexyl-3-methyl-2H-imidazol-2-yl) trifluoromethanesulfonate

C11H19F3N2O3S — CID 87119500

IUPAC(1-hexyl-3-methyl-2H-imidazol-2-yl) trifluoromethanesulfonate
SMILESCCCCCCN1C=CN(C)C1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H19F3N2O3S/c1-3-4-5-6-7-16-9-8-15(2)10(16)19-20(17,18)11(12,13)14/h8-10H,3-7H2,1-2H3
InChIKeyJJLRHJGUTOSPSD-UHFFFAOYSA-N
MW316.35 g/mol
LogP2.44
Rot. Bonds7

About (1-hexyl-3-methyl-2H-imidazol-2-yl) trifluoromethanesulfonate

(1-hexyl-3-methyl-2H-imidazol-2-yl) trifluoromethanesulfonate (PubChem CID 87119500) has the molecular formula C11H19F3N2O3S and a molecular weight of 316.35 g/mol. Its IUPAC name is (1-hexyl-3-methyl-2H-imidazol-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-hexyl-3-methyl-2H-imidazol-2-yl) trifluoromethanesulfonate
PubChem CID87119500
Molecular FormulaC11H19F3N2O3S
Molecular Weight316.35 g/mol
Exact Mass316.11
IUPAC Name(1-hexyl-3-methyl-2H-imidazol-2-yl) trifluoromethanesulfonate
SMILESCCCCCCN1C=CN(C)C1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H19F3N2O3S/c1-3-4-5-6-7-16-9-8-15(2)10(16)19-20(17,18)11(12,13)14/h8-10H,3-7H2,1-2H3
InChIKeyJJLRHJGUTOSPSD-UHFFFAOYSA-N
XLogP2.44
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-hexyl-3-methyl-2H-imidazol-2-yl) trifluoromethanesulfonate?
The IUPAC name of (1-hexyl-3-methyl-2H-imidazol-2-yl) trifluoromethanesulfonate (CID 87119500) is (1-hexyl-3-methyl-2H-imidazol-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-hexyl-3-methyl-2H-imidazol-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-hexyl-3-methyl-2H-imidazol-2-yl) trifluoromethanesulfonate is CCCCCCN1C=CN(C)C1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (1-hexyl-3-methyl-2H-imidazol-2-yl) trifluoromethanesulfonate?
The InChIKey is JJLRHJGUTOSPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O3S/c1-3-4-5-6-7-16-9-8-15(2)10(16)19-20(17,18)11(12,13)14/h8-10H,3-7H2,1-2H3.
What are the key properties of (1-hexyl-3-methyl-2H-imidazol-2-yl) trifluoromethanesulfonate?
(1-hexyl-3-methyl-2H-imidazol-2-yl) trifluoromethanesulfonate has a molecular weight of 316.35 g/mol, XLogP of 2.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hexyl-3-methyl-2H-imidazol-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 87119500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).