(8-ethenylquinolin-2-yl) trifluoromethanesulfonate

C12H8F3NO3S — CID 22995915

IUPAC(8-ethenylquinolin-2-yl) trifluoromethanesulfonate
SMILESC=Cc1cccc2ccc(OS(=O)(=O)C(F)(F)F)nc12
InChIInChI=1S/C12H8F3NO3S/c1-2-8-4-3-5-9-6-7-10(16-11(8)9)19-20(17,18)12(13,14)15/h2-7H,1H2
InChIKeyINAJRDUYUDXAJJ-UHFFFAOYSA-N
MW303.26 g/mol
LogP3.11
Rot. Bonds3

About (8-ethenylquinolin-2-yl) trifluoromethanesulfonate

(8-ethenylquinolin-2-yl) trifluoromethanesulfonate (PubChem CID 22995915) has the molecular formula C12H8F3NO3S and a molecular weight of 303.26 g/mol. Its IUPAC name is (8-ethenylquinolin-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(8-ethenylquinolin-2-yl) trifluoromethanesulfonate
PubChem CID22995915
Molecular FormulaC12H8F3NO3S
Molecular Weight303.26 g/mol
Exact Mass303.02
IUPAC Name(8-ethenylquinolin-2-yl) trifluoromethanesulfonate
SMILESC=Cc1cccc2ccc(OS(=O)(=O)C(F)(F)F)nc12
InChIInChI=1S/C12H8F3NO3S/c1-2-8-4-3-5-9-6-7-10(16-11(8)9)19-20(17,18)12(13,14)15/h2-7H,1H2
InChIKeyINAJRDUYUDXAJJ-UHFFFAOYSA-N
XLogP3.11
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.26
LogP ≤ 53.11
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 (8-ethenylquinolin-2-yl) trifluoromethanesulfonate?
The IUPAC name of (8-ethenylquinolin-2-yl) trifluoromethanesulfonate (CID 22995915) is (8-ethenylquinolin-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (8-ethenylquinolin-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (8-ethenylquinolin-2-yl) trifluoromethanesulfonate is C=Cc1cccc2ccc(OS(=O)(=O)C(F)(F)F)nc12.
What is the InChIKey of (8-ethenylquinolin-2-yl) trifluoromethanesulfonate?
The InChIKey is INAJRDUYUDXAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO3S/c1-2-8-4-3-5-9-6-7-10(16-11(8)9)19-20(17,18)12(13,14)15/h2-7H,1H2.
What are the key properties of (8-ethenylquinolin-2-yl) trifluoromethanesulfonate?
(8-ethenylquinolin-2-yl) trifluoromethanesulfonate has a molecular weight of 303.26 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-ethenylquinolin-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 22995915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).