phenyl-(1-prop-2-enylpyridin-1-ium-2-yl)methanone;trifluoromethanesulfonate

C16H14F3NO4S — CID 134867544

IUPACphenyl-(1-prop-2-enylpyridin-1-ium-2-yl)methanone;trifluoromethanesulfonate
SMILESC=CC[n+]1ccccc1C(=O)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C15H14NO.CHF3O3S/c1-2-11-16-12-7-6-10-14(16)15(17)13-8-4-3-5-9-13;2-1(3,4)8(5,6)7/h2-10,12H,1,11H2;(H,5,6,7)/q+1;/p-1
InChIKeyIISPPGFCMBIGDP-UHFFFAOYSA-M
MW373.35 g/mol
LogP2.44
Rot. Bonds4

About phenyl-(1-prop-2-enylpyridin-1-ium-2-yl)methanone;trifluoromethanesulfonate

phenyl-(1-prop-2-enylpyridin-1-ium-2-yl)methanone;trifluoromethanesulfonate (PubChem CID 134867544) has the molecular formula C16H14F3NO4S and a molecular weight of 373.35 g/mol. Its IUPAC name is phenyl-(1-prop-2-enylpyridin-1-ium-2-yl)methanone;trifluoromethanesulfonate.

Molecular Properties

Compound Namephenyl-(1-prop-2-enylpyridin-1-ium-2-yl)methanone;trifluoromethanesulfonate
PubChem CID134867544
Molecular FormulaC16H14F3NO4S
Molecular Weight373.35 g/mol
Exact Mass373.06
IUPAC Namephenyl-(1-prop-2-enylpyridin-1-ium-2-yl)methanone;trifluoromethanesulfonate
SMILESC=CC[n+]1ccccc1C(=O)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C15H14NO.CHF3O3S/c1-2-11-16-12-7-6-10-14(16)15(17)13-8-4-3-5-9-13;2-1(3,4)8(5,6)7/h2-10,12H,1,11H2;(H,5,6,7)/q+1;/p-1
InChIKeyIISPPGFCMBIGDP-UHFFFAOYSA-M
XLogP2.44
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.35
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

2-Benzoylpyridine
CID 7038
2-Phenyl-1-(pyridin-2-yl)ethan-1-one
CID 256073
1-Phenyl-3-(pyridin-2-yl)propane-1,3-dione
CID 238448
1-Phenyl-2-(2-pyridinyl)ethanone
CID 74179
1-(4-Fluorophenyl)-3-(3-pyridinyl)-2-propen-1-one
CID 5852329
2-Methyl-1-(2-oxo-2-phenylethyl)pyridinium bromide
CID 12316824
6,7-Dihydro-5H-quinoline-8-one
CID 11744777
1-(5-Methyl-2-pyridinyl)ethanone
CID 13068663
(4-Fluorophenyl)[6-(4-fluorophenyl)-3-pyridinyl]methanone
CID 1485789
(E)-1-(3,4-difluorophenyl)-3-(3-pyridinyl)-2-propen-1-one
CID 16319272
3-(4-(Methylsulfonyl)phenyl)-5-(trifluoromethyl)(2-pyridyl) phenyl ketone
CID 11211879
3-[Benzyl(tert-butyl)amino]-1-pyridin-2-ylpropan-1-one
CID 46231615

Frequently Asked Questions

What is the IUPAC name of phenyl-(1-prop-2-enylpyridin-1-ium-2-yl)methanone;trifluoromethanesulfonate?
The IUPAC name of phenyl-(1-prop-2-enylpyridin-1-ium-2-yl)methanone;trifluoromethanesulfonate (CID 134867544) is phenyl-(1-prop-2-enylpyridin-1-ium-2-yl)methanone;trifluoromethanesulfonate.
What is the SMILES notation for phenyl-(1-prop-2-enylpyridin-1-ium-2-yl)methanone;trifluoromethanesulfonate?
The canonical SMILES for phenyl-(1-prop-2-enylpyridin-1-ium-2-yl)methanone;trifluoromethanesulfonate is C=CC[n+]1ccccc1C(=O)c1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of phenyl-(1-prop-2-enylpyridin-1-ium-2-yl)methanone;trifluoromethanesulfonate?
The InChIKey is IISPPGFCMBIGDP-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H14NO.CHF3O3S/c1-2-11-16-12-7-6-10-14(16)15(17)13-8-4-3-5-9-13;2-1(3,4)8(5,6)7/h2-10,12H,1,11H2;(H,5,6,7)/q+1;/p-1.
What are the key properties of phenyl-(1-prop-2-enylpyridin-1-ium-2-yl)methanone;trifluoromethanesulfonate?
phenyl-(1-prop-2-enylpyridin-1-ium-2-yl)methanone;trifluoromethanesulfonate has a molecular weight of 373.35 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-(1-prop-2-enylpyridin-1-ium-2-yl)methanone;trifluoromethanesulfonate is sourced from PubChem (CID 134867544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).