[(E)-1-phenyl-3-piperidin-1-ium-1-ylideneprop-1-enyl] trifluoromethanesulfonate

C15H17F3NO3S+ — CID 10907195

IUPAC[(E)-1-phenyl-3-piperidin-1-ium-1-ylideneprop-1-enyl] trifluoromethanesulfonate
SMILESO=S(=O)(O/C(=C/C=[N+]1CCCCC1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C15H17F3NO3S/c16-15(17,18)23(20,21)22-14(13-7-3-1-4-8-13)9-12-19-10-5-2-6-11-19/h1,3-4,7-9,12H,2,5-6,10-11H2/q+1/b14-9+
InChIKeyYWFAUTNOVUXESK-NTEUORMPSA-N
MW348.37 g/mol
LogP3.16
Rot. Bonds4

About [(E)-1-phenyl-3-piperidin-1-ium-1-ylideneprop-1-enyl] trifluoromethanesulfonate

[(E)-1-phenyl-3-piperidin-1-ium-1-ylideneprop-1-enyl] trifluoromethanesulfonate (PubChem CID 10907195) has the molecular formula C15H17F3NO3S+ and a molecular weight of 348.37 g/mol. Its IUPAC name is [(E)-1-phenyl-3-piperidin-1-ium-1-ylideneprop-1-enyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(E)-1-phenyl-3-piperidin-1-ium-1-ylideneprop-1-enyl] trifluoromethanesulfonate
PubChem CID10907195
Molecular FormulaC15H17F3NO3S+
Molecular Weight348.37 g/mol
Exact Mass348.09
IUPAC Name[(E)-1-phenyl-3-piperidin-1-ium-1-ylideneprop-1-enyl] trifluoromethanesulfonate
SMILESO=S(=O)(O/C(=C/C=[N+]1CCCCC1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C15H17F3NO3S/c16-15(17,18)23(20,21)22-14(13-7-3-1-4-8-13)9-12-19-10-5-2-6-11-19/h1,3-4,7-9,12H,2,5-6,10-11H2/q+1/b14-9+
InChIKeyYWFAUTNOVUXESK-NTEUORMPSA-N
XLogP3.16
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[(E)-3-morpholin-4-ium-4-ylidene-1,3-diphenylprop-1-enyl] trifluoromethanesulfonate
CID 10907954
trifluoromethylsulfonyl benzoate
CID 11064956
[(E)-phenyl(thiolan-2-ylidene)methyl] trifluoromethanesulfonate
CID 177482751
1-(4-acetylphenyl)prop-1-enyl trifluoromethanesulfonate
CID 142720833
[(E)-2-phenylprop-1-enyl] trifluoromethanesulfonate
CID 6375317
[(Z)-1-(4-chlorophenyl)-2-(1-prop-2-enyl-2,3,4,5-tetrahydropyridin-1-ium-6-yl)ethenyl] trifluoromethanesulfonate
CID 11261473
[(Z)-2-cyclopropyl-1-(2-hydroxyphenyl)ethenyl] trifluoromethanesulfonate
CID 11404051
bis(trifluoromethylsulfonyl) benzene-1,3-dicarboxylate
CID 139533722
(2,2-dicyano-1-phenylethenyl) trifluoromethanesulfonate
CID 102505505
[(Z)-1-(4-chlorophenyl)-2-(1-prop-2-enyl-2,3,4,5-tetrahydropyridin-1-ium-6-yl)ethenyl] trifluoromethanesulfonate;trifluoromethanesulfonate
CID 11261472
methyl (E)-3-(4-methylphenyl)-3-(trifluoromethylsulfonyloxy)prop-2-enoate
CID 24746560
[(Z)-2-cyclopropyl-1-(2-methoxyphenyl)ethenyl] trifluoromethanesulfonate
CID 11324724

Frequently Asked Questions

What is the IUPAC name of [(E)-1-phenyl-3-piperidin-1-ium-1-ylideneprop-1-enyl] trifluoromethanesulfonate?
The IUPAC name of [(E)-1-phenyl-3-piperidin-1-ium-1-ylideneprop-1-enyl] trifluoromethanesulfonate (CID 10907195) is [(E)-1-phenyl-3-piperidin-1-ium-1-ylideneprop-1-enyl] trifluoromethanesulfonate.
What is the SMILES notation for [(E)-1-phenyl-3-piperidin-1-ium-1-ylideneprop-1-enyl] trifluoromethanesulfonate?
The canonical SMILES for [(E)-1-phenyl-3-piperidin-1-ium-1-ylideneprop-1-enyl] trifluoromethanesulfonate is O=S(=O)(O/C(=C/C=[N+]1CCCCC1)c1ccccc1)C(F)(F)F.
What is the InChIKey of [(E)-1-phenyl-3-piperidin-1-ium-1-ylideneprop-1-enyl] trifluoromethanesulfonate?
The InChIKey is YWFAUTNOVUXESK-NTEUORMPSA-N. The full InChI is InChI=1S/C15H17F3NO3S/c16-15(17,18)23(20,21)22-14(13-7-3-1-4-8-13)9-12-19-10-5-2-6-11-19/h1,3-4,7-9,12H,2,5-6,10-11H2/q+1/b14-9+.
What are the key properties of [(E)-1-phenyl-3-piperidin-1-ium-1-ylideneprop-1-enyl] trifluoromethanesulfonate?
[(E)-1-phenyl-3-piperidin-1-ium-1-ylideneprop-1-enyl] trifluoromethanesulfonate has a molecular weight of 348.37 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-phenyl-3-piperidin-1-ium-1-ylideneprop-1-enyl] trifluoromethanesulfonate is sourced from PubChem (CID 10907195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).