(1-benzyl-5-oxo-2,6-dihydropyridin-3-yl) trifluoromethanesulfonate

C13H12F3NO4S — CID 122673531

IUPAC(1-benzyl-5-oxo-2,6-dihydropyridin-3-yl) trifluoromethanesulfonate
SMILESO=C1C=C(OS(=O)(=O)C(F)(F)F)CN(Cc2ccccc2)C1
InChIInChI=1S/C13H12F3NO4S/c14-13(15,16)22(19,20)21-12-6-11(18)8-17(9-12)7-10-4-2-1-3-5-10/h1-6H,7-9H2
InChIKeyYDVVUNFRVPSJND-UHFFFAOYSA-N
MW335.30 g/mol
LogP1.82
Rot. Bonds4

About (1-benzyl-5-oxo-2,6-dihydropyridin-3-yl) trifluoromethanesulfonate

(1-benzyl-5-oxo-2,6-dihydropyridin-3-yl) trifluoromethanesulfonate (PubChem CID 122673531) has the molecular formula C13H12F3NO4S and a molecular weight of 335.30 g/mol. Its IUPAC name is (1-benzyl-5-oxo-2,6-dihydropyridin-3-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-benzyl-5-oxo-2,6-dihydropyridin-3-yl) trifluoromethanesulfonate
PubChem CID122673531
Molecular FormulaC13H12F3NO4S
Molecular Weight335.30 g/mol
Exact Mass335.04
IUPAC Name(1-benzyl-5-oxo-2,6-dihydropyridin-3-yl) trifluoromethanesulfonate
SMILESO=C1C=C(OS(=O)(=O)C(F)(F)F)CN(Cc2ccccc2)C1
InChIInChI=1S/C13H12F3NO4S/c14-13(15,16)22(19,20)21-12-6-11(18)8-17(9-12)7-10-4-2-1-3-5-10/h1-6H,7-9H2
InChIKeyYDVVUNFRVPSJND-UHFFFAOYSA-N
XLogP1.82
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.30
LogP ≤ 51.82
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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Frequently Asked Questions

What is the IUPAC name of (1-benzyl-5-oxo-2,6-dihydropyridin-3-yl) trifluoromethanesulfonate?
The IUPAC name of (1-benzyl-5-oxo-2,6-dihydropyridin-3-yl) trifluoromethanesulfonate (CID 122673531) is (1-benzyl-5-oxo-2,6-dihydropyridin-3-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-benzyl-5-oxo-2,6-dihydropyridin-3-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-benzyl-5-oxo-2,6-dihydropyridin-3-yl) trifluoromethanesulfonate is O=C1C=C(OS(=O)(=O)C(F)(F)F)CN(Cc2ccccc2)C1.
What is the InChIKey of (1-benzyl-5-oxo-2,6-dihydropyridin-3-yl) trifluoromethanesulfonate?
The InChIKey is YDVVUNFRVPSJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO4S/c14-13(15,16)22(19,20)21-12-6-11(18)8-17(9-12)7-10-4-2-1-3-5-10/h1-6H,7-9H2.
What are the key properties of (1-benzyl-5-oxo-2,6-dihydropyridin-3-yl) trifluoromethanesulfonate?
(1-benzyl-5-oxo-2,6-dihydropyridin-3-yl) trifluoromethanesulfonate has a molecular weight of 335.30 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-5-oxo-2,6-dihydropyridin-3-yl) trifluoromethanesulfonate is sourced from PubChem (CID 122673531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).