methyl 6-methylquinoline-4-carboxylate;(6-methylquinolin-4-yl) trifluoromethanesulfonate

C23H19F3N2O5S — CID 161283144

IUPACmethyl 6-methylquinoline-4-carboxylate;(6-methylquinolin-4-yl) trifluoromethanesulfonate
SMILESCOC(=O)c1ccnc2ccc(C)cc12.Cc1ccc2nccc(OS(=O)(=O)C(F)(F)F)c2c1
InChIInChI=1S/C12H11NO2.C11H8F3NO3S/c1-8-3-4-11-10(7-8)9(5-6-13-11)12(14)15-2;1-7-2-3-9-8(6-7)10(4-5-15-9)18-19(16,17)11(12,13)14/h3-7H,1-2H3;2-6H,1H3
InChIKeyVFIYUQRUUITMEA-UHFFFAOYSA-N
MW492.48 g/mol
LogP5.10
Rot. Bonds3

About methyl 6-methylquinoline-4-carboxylate;(6-methylquinolin-4-yl) trifluoromethanesulfonate

methyl 6-methylquinoline-4-carboxylate;(6-methylquinolin-4-yl) trifluoromethanesulfonate (PubChem CID 161283144) has the molecular formula C23H19F3N2O5S and a molecular weight of 492.48 g/mol. Its IUPAC name is methyl 6-methylquinoline-4-carboxylate;(6-methylquinolin-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Namemethyl 6-methylquinoline-4-carboxylate;(6-methylquinolin-4-yl) trifluoromethanesulfonate
PubChem CID161283144
Molecular FormulaC23H19F3N2O5S
Molecular Weight492.48 g/mol
Exact Mass492.10
IUPAC Namemethyl 6-methylquinoline-4-carboxylate;(6-methylquinolin-4-yl) trifluoromethanesulfonate
SMILESCOC(=O)c1ccnc2ccc(C)cc12.Cc1ccc2nccc(OS(=O)(=O)C(F)(F)F)c2c1
InChIInChI=1S/C12H11NO2.C11H8F3NO3S/c1-8-3-4-11-10(7-8)9(5-6-13-11)12(14)15-2;1-7-2-3-9-8(6-7)10(4-5-15-9)18-19(16,17)11(12,13)14/h3-7H,1-2H3;2-6H,1H3
InChIKeyVFIYUQRUUITMEA-UHFFFAOYSA-N
XLogP5.10
TPSA95.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.48
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 methyl 6-methylquinoline-4-carboxylate;(6-methylquinolin-4-yl) trifluoromethanesulfonate?
The IUPAC name of methyl 6-methylquinoline-4-carboxylate;(6-methylquinolin-4-yl) trifluoromethanesulfonate (CID 161283144) is methyl 6-methylquinoline-4-carboxylate;(6-methylquinolin-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for methyl 6-methylquinoline-4-carboxylate;(6-methylquinolin-4-yl) trifluoromethanesulfonate?
The canonical SMILES for methyl 6-methylquinoline-4-carboxylate;(6-methylquinolin-4-yl) trifluoromethanesulfonate is COC(=O)c1ccnc2ccc(C)cc12.Cc1ccc2nccc(OS(=O)(=O)C(F)(F)F)c2c1.
What is the InChIKey of methyl 6-methylquinoline-4-carboxylate;(6-methylquinolin-4-yl) trifluoromethanesulfonate?
The InChIKey is VFIYUQRUUITMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2.C11H8F3NO3S/c1-8-3-4-11-10(7-8)9(5-6-13-11)12(14)15-2;1-7-2-3-9-8(6-7)10(4-5-15-9)18-19(16,17)11(12,13)14/h3-7H,1-2H3;2-6H,1H3.
What are the key properties of methyl 6-methylquinoline-4-carboxylate;(6-methylquinolin-4-yl) trifluoromethanesulfonate?
methyl 6-methylquinoline-4-carboxylate;(6-methylquinolin-4-yl) trifluoromethanesulfonate has a molecular weight of 492.48 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methylquinoline-4-carboxylate;(6-methylquinolin-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 161283144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).