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

C9H15F3N2O3S — CID 87089851

IUPAC(1-butyl-3-methyl-2H-imidazol-2-yl) trifluoromethanesulfonate
SMILESCCCCN1C=CN(C)C1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H15F3N2O3S/c1-3-4-5-14-7-6-13(2)8(14)17-18(15,16)9(10,11)12/h6-8H,3-5H2,1-2H3
InChIKeyUGUXBVOZJRKAJU-UHFFFAOYSA-N
MW288.29 g/mol
LogP1.65
Rot. Bonds5

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

(1-butyl-3-methyl-2H-imidazol-2-yl) trifluoromethanesulfonate (PubChem CID 87089851) has the molecular formula C9H15F3N2O3S and a molecular weight of 288.29 g/mol. Its IUPAC name is (1-butyl-3-methyl-2H-imidazol-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-butyl-3-methyl-2H-imidazol-2-yl) trifluoromethanesulfonate
PubChem CID87089851
Molecular FormulaC9H15F3N2O3S
Molecular Weight288.29 g/mol
Exact Mass288.08
IUPAC Name(1-butyl-3-methyl-2H-imidazol-2-yl) trifluoromethanesulfonate
SMILESCCCCN1C=CN(C)C1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H15F3N2O3S/c1-3-4-5-14-7-6-13(2)8(14)17-18(15,16)9(10,11)12/h6-8H,3-5H2,1-2H3
InChIKeyUGUXBVOZJRKAJU-UHFFFAOYSA-N
XLogP1.65
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (1-butyl-3-methyl-2H-imidazol-2-yl) trifluoromethanesulfonate?
The IUPAC name of (1-butyl-3-methyl-2H-imidazol-2-yl) trifluoromethanesulfonate (CID 87089851) is (1-butyl-3-methyl-2H-imidazol-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-butyl-3-methyl-2H-imidazol-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-butyl-3-methyl-2H-imidazol-2-yl) trifluoromethanesulfonate is CCCCN1C=CN(C)C1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (1-butyl-3-methyl-2H-imidazol-2-yl) trifluoromethanesulfonate?
The InChIKey is UGUXBVOZJRKAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O3S/c1-3-4-5-14-7-6-13(2)8(14)17-18(15,16)9(10,11)12/h6-8H,3-5H2,1-2H3.
What are the key properties of (1-butyl-3-methyl-2H-imidazol-2-yl) trifluoromethanesulfonate?
(1-butyl-3-methyl-2H-imidazol-2-yl) trifluoromethanesulfonate has a molecular weight of 288.29 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butyl-3-methyl-2H-imidazol-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 87089851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).