6-methyl-1H-quinolin-4-one;(6-methylquinolin-4-yl) trifluoromethanesulfonate

C21H17F3N2O4S — CID 123916450

IUPAC6-methyl-1H-quinolin-4-one;(6-methylquinolin-4-yl) trifluoromethanesulfonate
SMILESCc1ccc2[nH]ccc(=O)c2c1.Cc1ccc2nccc(OS(=O)(=O)C(F)(F)F)c2c1
InChIInChI=1S/C11H8F3NO3S.C10H9NO/c1-7-2-3-9-8(6-7)10(4-5-15-9)18-19(16,17)11(12,13)14;1-7-2-3-9-8(6-7)10(12)4-5-11-9/h2-6H,1H3;2-6H,1H3,(H,11,12)
InChIKeyZHJXGJAAJHPPHG-UHFFFAOYSA-N
MW450.44 g/mol
LogP4.61
Rot. Bonds2

About 6-methyl-1H-quinolin-4-one;(6-methylquinolin-4-yl) trifluoromethanesulfonate

6-methyl-1H-quinolin-4-one;(6-methylquinolin-4-yl) trifluoromethanesulfonate (PubChem CID 123916450) has the molecular formula C21H17F3N2O4S and a molecular weight of 450.44 g/mol. Its IUPAC name is 6-methyl-1H-quinolin-4-one;(6-methylquinolin-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name6-methyl-1H-quinolin-4-one;(6-methylquinolin-4-yl) trifluoromethanesulfonate
PubChem CID123916450
Molecular FormulaC21H17F3N2O4S
Molecular Weight450.44 g/mol
Exact Mass450.09
IUPAC Name6-methyl-1H-quinolin-4-one;(6-methylquinolin-4-yl) trifluoromethanesulfonate
SMILESCc1ccc2[nH]ccc(=O)c2c1.Cc1ccc2nccc(OS(=O)(=O)C(F)(F)F)c2c1
InChIInChI=1S/C11H8F3NO3S.C10H9NO/c1-7-2-3-9-8(6-7)10(4-5-15-9)18-19(16,17)11(12,13)14;1-7-2-3-9-8(6-7)10(12)4-5-11-9/h2-6H,1H3;2-6H,1H3,(H,11,12)
InChIKeyZHJXGJAAJHPPHG-UHFFFAOYSA-N
XLogP4.61
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 54.61
H-Bond Donors ≤ 51
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 6-methyl-1H-quinolin-4-one;(6-methylquinolin-4-yl) trifluoromethanesulfonate?
The IUPAC name of 6-methyl-1H-quinolin-4-one;(6-methylquinolin-4-yl) trifluoromethanesulfonate (CID 123916450) is 6-methyl-1H-quinolin-4-one;(6-methylquinolin-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for 6-methyl-1H-quinolin-4-one;(6-methylquinolin-4-yl) trifluoromethanesulfonate?
The canonical SMILES for 6-methyl-1H-quinolin-4-one;(6-methylquinolin-4-yl) trifluoromethanesulfonate is Cc1ccc2[nH]ccc(=O)c2c1.Cc1ccc2nccc(OS(=O)(=O)C(F)(F)F)c2c1.
What is the InChIKey of 6-methyl-1H-quinolin-4-one;(6-methylquinolin-4-yl) trifluoromethanesulfonate?
The InChIKey is ZHJXGJAAJHPPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO3S.C10H9NO/c1-7-2-3-9-8(6-7)10(4-5-15-9)18-19(16,17)11(12,13)14;1-7-2-3-9-8(6-7)10(12)4-5-11-9/h2-6H,1H3;2-6H,1H3,(H,11,12).
What are the key properties of 6-methyl-1H-quinolin-4-one;(6-methylquinolin-4-yl) trifluoromethanesulfonate?
6-methyl-1H-quinolin-4-one;(6-methylquinolin-4-yl) trifluoromethanesulfonate has a molecular weight of 450.44 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1H-quinolin-4-one;(6-methylquinolin-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 123916450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).