(2-oxo-6-phenyl-1H-pyridin-4-yl) trifluoromethanesulfonate

C12H8F3NO4S — CID 87650466

IUPAC(2-oxo-6-phenyl-1H-pyridin-4-yl) trifluoromethanesulfonate
SMILESO=c1cc(OS(=O)(=O)C(F)(F)F)cc(-c2ccccc2)[nH]1
InChIInChI=1S/C12H8F3NO4S/c13-12(14,15)21(18,19)20-9-6-10(16-11(17)7-9)8-4-2-1-3-5-8/h1-7H,(H,16,17)
InChIKeyCOSWINLJZONXEE-UHFFFAOYSA-N
MW319.26 g/mol
LogP2.27
Rot. Bonds3

About (2-oxo-6-phenyl-1H-pyridin-4-yl) trifluoromethanesulfonate

(2-oxo-6-phenyl-1H-pyridin-4-yl) trifluoromethanesulfonate (PubChem CID 87650466) has the molecular formula C12H8F3NO4S and a molecular weight of 319.26 g/mol. Its IUPAC name is (2-oxo-6-phenyl-1H-pyridin-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-oxo-6-phenyl-1H-pyridin-4-yl) trifluoromethanesulfonate
PubChem CID87650466
Molecular FormulaC12H8F3NO4S
Molecular Weight319.26 g/mol
Exact Mass319.01
IUPAC Name(2-oxo-6-phenyl-1H-pyridin-4-yl) trifluoromethanesulfonate
SMILESO=c1cc(OS(=O)(=O)C(F)(F)F)cc(-c2ccccc2)[nH]1
InChIInChI=1S/C12H8F3NO4S/c13-12(14,15)21(18,19)20-9-6-10(16-11(17)7-9)8-4-2-1-3-5-8/h1-7H,(H,16,17)
InChIKeyCOSWINLJZONXEE-UHFFFAOYSA-N
XLogP2.27
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.26
LogP ≤ 52.27
H-Bond Donors ≤ 51
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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Related Compounds

2-oxo-6-phenyl-1H-pyridine-4-carboxylic acid
CID 18422120
[3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 19421193
4,6-diphenyl-1H-pyridin-2-one
CID 3846201
(3-methyl-5-phenylphenyl) trifluoromethanesulfonate
CID 18474574
[2-[5-(benzylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-6-oxo-1H-pyridin-4-yl] trifluoromethanesulfonate
CID 87529563
(6-oxo-1H-pyridin-2-yl) trifluoromethanesulfonate
CID 162568441
(3-phenyl-1,2-oxazol-5-yl) trifluoromethanesulfonate
CID 12969696
(7-phenyltriphenylen-2-yl) trifluoromethanesulfonate
CID 88923382
4-phenyl-3-(trifluoromethylsulfonyloxy)benzoic acid
CID 91609871
[4-(4-phenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]anilino)phenyl] trifluoromethanesulfonate
CID 90112227
(1-hydroxy-9-oxo-10H-acridin-3-yl) trifluoromethanesulfonate
CID 11187483
[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
CID 11761662

Frequently Asked Questions

What is the IUPAC name of (2-oxo-6-phenyl-1H-pyridin-4-yl) trifluoromethanesulfonate?
The IUPAC name of (2-oxo-6-phenyl-1H-pyridin-4-yl) trifluoromethanesulfonate (CID 87650466) is (2-oxo-6-phenyl-1H-pyridin-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2-oxo-6-phenyl-1H-pyridin-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (2-oxo-6-phenyl-1H-pyridin-4-yl) trifluoromethanesulfonate is O=c1cc(OS(=O)(=O)C(F)(F)F)cc(-c2ccccc2)[nH]1.
What is the InChIKey of (2-oxo-6-phenyl-1H-pyridin-4-yl) trifluoromethanesulfonate?
The InChIKey is COSWINLJZONXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO4S/c13-12(14,15)21(18,19)20-9-6-10(16-11(17)7-9)8-4-2-1-3-5-8/h1-7H,(H,16,17).
What are the key properties of (2-oxo-6-phenyl-1H-pyridin-4-yl) trifluoromethanesulfonate?
(2-oxo-6-phenyl-1H-pyridin-4-yl) trifluoromethanesulfonate has a molecular weight of 319.26 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-6-phenyl-1H-pyridin-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 87650466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).