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

C15H27F3N2O3S — CID 87090929

IUPAC(1-decyl-3-methyl-2H-imidazol-2-yl) trifluoromethanesulfonate
SMILESCCCCCCCCCCN1C=CN(C)C1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H27F3N2O3S/c1-3-4-5-6-7-8-9-10-11-20-13-12-19(2)14(20)23-24(21,22)15(16,17)18/h12-14H,3-11H2,1-2H3
InChIKeyWXTYBYYSNHMZQC-UHFFFAOYSA-N
MW372.45 g/mol
LogP4.00
Rot. Bonds11

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

(1-decyl-3-methyl-2H-imidazol-2-yl) trifluoromethanesulfonate (PubChem CID 87090929) has the molecular formula C15H27F3N2O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is (1-decyl-3-methyl-2H-imidazol-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-decyl-3-methyl-2H-imidazol-2-yl) trifluoromethanesulfonate
PubChem CID87090929
Molecular FormulaC15H27F3N2O3S
Molecular Weight372.45 g/mol
Exact Mass372.17
IUPAC Name(1-decyl-3-methyl-2H-imidazol-2-yl) trifluoromethanesulfonate
SMILESCCCCCCCCCCN1C=CN(C)C1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H27F3N2O3S/c1-3-4-5-6-7-8-9-10-11-20-13-12-19(2)14(20)23-24(21,22)15(16,17)18/h12-14H,3-11H2,1-2H3
InChIKeyWXTYBYYSNHMZQC-UHFFFAOYSA-N
XLogP4.00
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 54.00
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-decyl-3-methyl-2H-imidazol-2-yl) trifluoromethanesulfonate?
The IUPAC name of (1-decyl-3-methyl-2H-imidazol-2-yl) trifluoromethanesulfonate (CID 87090929) is (1-decyl-3-methyl-2H-imidazol-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-decyl-3-methyl-2H-imidazol-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-decyl-3-methyl-2H-imidazol-2-yl) trifluoromethanesulfonate is CCCCCCCCCCN1C=CN(C)C1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (1-decyl-3-methyl-2H-imidazol-2-yl) trifluoromethanesulfonate?
The InChIKey is WXTYBYYSNHMZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F3N2O3S/c1-3-4-5-6-7-8-9-10-11-20-13-12-19(2)14(20)23-24(21,22)15(16,17)18/h12-14H,3-11H2,1-2H3.
What are the key properties of (1-decyl-3-methyl-2H-imidazol-2-yl) trifluoromethanesulfonate?
(1-decyl-3-methyl-2H-imidazol-2-yl) trifluoromethanesulfonate has a molecular weight of 372.45 g/mol, XLogP of 4.00, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-decyl-3-methyl-2H-imidazol-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 87090929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).