(6-ethyl-4-methylquinolin-2-yl) trifluoromethanesulfonate

C13H12F3NO3S — CID 58219895

IUPAC(6-ethyl-4-methylquinolin-2-yl) trifluoromethanesulfonate
SMILESCCc1ccc2nc(OS(=O)(=O)C(F)(F)F)cc(C)c2c1
InChIInChI=1S/C13H12F3NO3S/c1-3-9-4-5-11-10(7-9)8(2)6-12(17-11)20-21(18,19)13(14,15)16/h4-7H,3H2,1-2H3
InChIKeyQEQQOSBLJDRJFP-UHFFFAOYSA-N
MW319.30 g/mol
LogP3.33
Rot. Bonds3

About (6-ethyl-4-methylquinolin-2-yl) trifluoromethanesulfonate

(6-ethyl-4-methylquinolin-2-yl) trifluoromethanesulfonate (PubChem CID 58219895) has the molecular formula C13H12F3NO3S and a molecular weight of 319.30 g/mol. Its IUPAC name is (6-ethyl-4-methylquinolin-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(6-ethyl-4-methylquinolin-2-yl) trifluoromethanesulfonate
PubChem CID58219895
Molecular FormulaC13H12F3NO3S
Molecular Weight319.30 g/mol
Exact Mass319.05
IUPAC Name(6-ethyl-4-methylquinolin-2-yl) trifluoromethanesulfonate
SMILESCCc1ccc2nc(OS(=O)(=O)C(F)(F)F)cc(C)c2c1
InChIInChI=1S/C13H12F3NO3S/c1-3-9-4-5-11-10(7-9)8(2)6-12(17-11)20-21(18,19)13(14,15)16/h4-7H,3H2,1-2H3
InChIKeyQEQQOSBLJDRJFP-UHFFFAOYSA-N
XLogP3.33
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 53.33
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 (6-ethyl-4-methylquinolin-2-yl) trifluoromethanesulfonate?
The IUPAC name of (6-ethyl-4-methylquinolin-2-yl) trifluoromethanesulfonate (CID 58219895) is (6-ethyl-4-methylquinolin-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (6-ethyl-4-methylquinolin-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (6-ethyl-4-methylquinolin-2-yl) trifluoromethanesulfonate is CCc1ccc2nc(OS(=O)(=O)C(F)(F)F)cc(C)c2c1.
What is the InChIKey of (6-ethyl-4-methylquinolin-2-yl) trifluoromethanesulfonate?
The InChIKey is QEQQOSBLJDRJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO3S/c1-3-9-4-5-11-10(7-9)8(2)6-12(17-11)20-21(18,19)13(14,15)16/h4-7H,3H2,1-2H3.
What are the key properties of (6-ethyl-4-methylquinolin-2-yl) trifluoromethanesulfonate?
(6-ethyl-4-methylquinolin-2-yl) trifluoromethanesulfonate has a molecular weight of 319.30 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethyl-4-methylquinolin-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 58219895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).