(2-methylquinolin-4-yl) trifluoromethanesulfonate

C11H8F3NO3S — CID 14657657

IUPAC(2-methylquinolin-4-yl) trifluoromethanesulfonate
SMILESCc1cc(OS(=O)(=O)C(F)(F)F)c2ccccc2n1
InChIInChI=1S/C11H8F3NO3S/c1-7-6-10(18-19(16,17)11(12,13)14)8-4-2-3-5-9(8)15-7/h2-6H,1H3
InChIKeyXEWBPFZVKPUNAR-UHFFFAOYSA-N
MW291.25 g/mol
LogP2.77
Rot. Bonds2

About (2-methylquinolin-4-yl) trifluoromethanesulfonate

(2-methylquinolin-4-yl) trifluoromethanesulfonate (PubChem CID 14657657) has the molecular formula C11H8F3NO3S and a molecular weight of 291.25 g/mol. Its IUPAC name is (2-methylquinolin-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-methylquinolin-4-yl) trifluoromethanesulfonate
PubChem CID14657657
Molecular FormulaC11H8F3NO3S
Molecular Weight291.25 g/mol
Exact Mass291.02
IUPAC Name(2-methylquinolin-4-yl) trifluoromethanesulfonate
SMILESCc1cc(OS(=O)(=O)C(F)(F)F)c2ccccc2n1
InChIInChI=1S/C11H8F3NO3S/c1-7-6-10(18-19(16,17)11(12,13)14)8-4-2-3-5-9(8)15-7/h2-6H,1H3
InChIKeyXEWBPFZVKPUNAR-UHFFFAOYSA-N
XLogP2.77
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.25
LogP ≤ 52.77
H-Bond Donors ≤ 50
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 (2-methylquinolin-4-yl) trifluoromethanesulfonate?
The IUPAC name of (2-methylquinolin-4-yl) trifluoromethanesulfonate (CID 14657657) is (2-methylquinolin-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2-methylquinolin-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (2-methylquinolin-4-yl) trifluoromethanesulfonate is Cc1cc(OS(=O)(=O)C(F)(F)F)c2ccccc2n1.
What is the InChIKey of (2-methylquinolin-4-yl) trifluoromethanesulfonate?
The InChIKey is XEWBPFZVKPUNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO3S/c1-7-6-10(18-19(16,17)11(12,13)14)8-4-2-3-5-9(8)15-7/h2-6H,1H3.
What are the key properties of (2-methylquinolin-4-yl) trifluoromethanesulfonate?
(2-methylquinolin-4-yl) trifluoromethanesulfonate has a molecular weight of 291.25 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylquinolin-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 14657657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).