(2-cyanoquinolin-8-yl) trifluoromethanesulfonate

C11H5F3N2O3S — CID 23236778

IUPAC(2-cyanoquinolin-8-yl) trifluoromethanesulfonate
SMILESN#Cc1ccc2cccc(OS(=O)(=O)C(F)(F)F)c2n1
InChIInChI=1S/C11H5F3N2O3S/c12-11(13,14)20(17,18)19-9-3-1-2-7-4-5-8(6-15)16-10(7)9/h1-5H
InChIKeyGGKJSDIZPPMNGO-UHFFFAOYSA-N
MW302.23 g/mol
LogP2.33
Rot. Bonds2

About (2-cyanoquinolin-8-yl) trifluoromethanesulfonate

(2-cyanoquinolin-8-yl) trifluoromethanesulfonate (PubChem CID 23236778) has the molecular formula C11H5F3N2O3S and a molecular weight of 302.23 g/mol. Its IUPAC name is (2-cyanoquinolin-8-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-cyanoquinolin-8-yl) trifluoromethanesulfonate
PubChem CID23236778
Molecular FormulaC11H5F3N2O3S
Molecular Weight302.23 g/mol
Exact Mass302.00
IUPAC Name(2-cyanoquinolin-8-yl) trifluoromethanesulfonate
SMILESN#Cc1ccc2cccc(OS(=O)(=O)C(F)(F)F)c2n1
InChIInChI=1S/C11H5F3N2O3S/c12-11(13,14)20(17,18)19-9-3-1-2-7-4-5-8(6-15)16-10(7)9/h1-5H
InChIKeyGGKJSDIZPPMNGO-UHFFFAOYSA-N
XLogP2.33
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.23
LogP ≤ 52.33
H-Bond Donors ≤ 50
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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Related Compounds

2-Methyl-8-hydroxyquinoline
CID 13224
8-Hydroxy-2-quinolinecarbonitrile
CID 2734032
RU79072
CID 447532
Quinolin-8-yl nonafluorobutane-1-sulfonate
CID 13168750
8-Quinolinyl trifluoromethanesulfonate
CID 3660089
Potassium hydroxyquinoline sulfate
CID 23672298
(2-Methylquinolin-8-yl) 3-azidopropane-1-sulfonate
CID 127039583
2-Fluoroquinolin-8-ol
CID 21946388
8-Quinolinyl mesylate
CID 52106067
8-Methoxy-2-(trifluoromethyl)quinoline
CID 614880
8-Quinolinol, 2-ethenyl-
CID 353658
4-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]benzonitrile
CID 6223895

Frequently Asked Questions

What is the IUPAC name of (2-cyanoquinolin-8-yl) trifluoromethanesulfonate?
The IUPAC name of (2-cyanoquinolin-8-yl) trifluoromethanesulfonate (CID 23236778) is (2-cyanoquinolin-8-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2-cyanoquinolin-8-yl) trifluoromethanesulfonate?
The canonical SMILES for (2-cyanoquinolin-8-yl) trifluoromethanesulfonate is N#Cc1ccc2cccc(OS(=O)(=O)C(F)(F)F)c2n1.
What is the InChIKey of (2-cyanoquinolin-8-yl) trifluoromethanesulfonate?
The InChIKey is GGKJSDIZPPMNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F3N2O3S/c12-11(13,14)20(17,18)19-9-3-1-2-7-4-5-8(6-15)16-10(7)9/h1-5H.
What are the key properties of (2-cyanoquinolin-8-yl) trifluoromethanesulfonate?
(2-cyanoquinolin-8-yl) trifluoromethanesulfonate has a molecular weight of 302.23 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanoquinolin-8-yl) trifluoromethanesulfonate is sourced from PubChem (CID 23236778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).