[(Z)-1-(4-chlorophenyl)-2-(1-prop-2-enyl-2,3,4,5-tetrahydropyridin-1-ium-6-yl)ethenyl] trifluoromethanesulfonate;trifluoromethanesulfonate

C18H18ClF6NO6S2 — CID 11261472

IUPAC[(Z)-1-(4-chlorophenyl)-2-(1-prop-2-enyl-2,3,4,5-tetrahydropyridin-1-ium-6-yl)ethenyl] trifluoromethanesulfonate;trifluoromethanesulfonate
SMILESC=CC[N+]1=C(/C=C(\OS(=O)(=O)C(F)(F)F)c2ccc(Cl)cc2)CCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C17H18ClF3NO3S.CHF3O3S/c1-2-10-22-11-4-3-5-15(22)12-16(13-6-8-14(18)9-7-13)25-26(23,24)17(19,20)21;2-1(3,4)8(5,6)7/h2,6-9,12H,1,3-5,10-11H2;(H,5,6,7)/q+1;/p-1/b16-12-;
InChIKeyBNCAVOFUPWOJGS-PXJKFVASSA-M
MW557.92 g/mol
LogP4.42
Rot. Bonds6

About [(Z)-1-(4-chlorophenyl)-2-(1-prop-2-enyl-2,3,4,5-tetrahydropyridin-1-ium-6-yl)ethenyl] trifluoromethanesulfonate;trifluoromethanesulfonate

[(Z)-1-(4-chlorophenyl)-2-(1-prop-2-enyl-2,3,4,5-tetrahydropyridin-1-ium-6-yl)ethenyl] trifluoromethanesulfonate;trifluoromethanesulfonate (PubChem CID 11261472) has the molecular formula C18H18ClF6NO6S2 and a molecular weight of 557.92 g/mol. Its IUPAC name is [(Z)-1-(4-chlorophenyl)-2-(1-prop-2-enyl-2,3,4,5-tetrahydropyridin-1-ium-6-yl)ethenyl] trifluoromethanesulfonate;trifluoromethanesulfonate.

Molecular Properties

Compound Name[(Z)-1-(4-chlorophenyl)-2-(1-prop-2-enyl-2,3,4,5-tetrahydropyridin-1-ium-6-yl)ethenyl] trifluoromethanesulfonate;trifluoromethanesulfonate
PubChem CID11261472
Molecular FormulaC18H18ClF6NO6S2
Molecular Weight557.92 g/mol
Exact Mass557.02
IUPAC Name[(Z)-1-(4-chlorophenyl)-2-(1-prop-2-enyl-2,3,4,5-tetrahydropyridin-1-ium-6-yl)ethenyl] trifluoromethanesulfonate;trifluoromethanesulfonate
SMILESC=CC[N+]1=C(/C=C(\OS(=O)(=O)C(F)(F)F)c2ccc(Cl)cc2)CCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C17H18ClF3NO3S.CHF3O3S/c1-2-10-22-11-4-3-5-15(22)12-16(13-6-8-14(18)9-7-13)25-26(23,24)17(19,20)21;2-1(3,4)8(5,6)7/h2,6-9,12H,1,3-5,10-11H2;(H,5,6,7)/q+1;/p-1/b16-12-;
InChIKeyBNCAVOFUPWOJGS-PXJKFVASSA-M
XLogP4.42
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.92
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(Z)-1-(4-chlorophenyl)-2-(1-prop-2-enyl-2,3,4,5-tetrahydropyridin-1-ium-6-yl)ethenyl] trifluoromethanesulfonate;trifluoromethanesulfonate with MolForge

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Related Compounds

[(Z)-1-(4-chlorophenyl)-2-(1-prop-2-enyl-2,3,4,5-tetrahydropyridin-1-ium-6-yl)ethenyl] trifluoromethanesulfonate
CID 11261473
[(E)-1-phenyl-3-piperidin-1-ium-1-ylideneprop-1-enyl] trifluoromethanesulfonate
CID 10907195
bis(4-chlorophenyl)iodanium;trifluoromethanesulfonate
CID 22389797
1-(4-acetylphenyl)prop-1-enyl trifluoromethanesulfonate
CID 142720833
[(Z)-2-[(4-chlorophenyl)methoxy]ethenyl] trifluoromethanesulfonate
CID 122393343
(4-chlorophenyl) trifluoromethanesulfonate
CID 581424
[(E)-3-chloro-2-(trifluoromethylsulfonyloxy)prop-1-enyl]-[4-[(E)-3-chloro-2-(trifluoromethylsulfonyloxy)prop-1-enyl]iodoniophenyl]iodanium;bis(trifluoromethanesulfonate)
CID 10985972
2-[5-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-1-(4-methylsulfonylphenyl)ethanone
CID 11730391
[(Z)-[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]amino] trifluoromethanesulfonate
CID 140525159
azane;osmium(2+);3-prop-2-enoxyprop-1-ene;bis(trifluoromethanesulfonate)
CID 135047319
[4-[C-(4-chlorophenyl)-N-[[methyl(prop-2-enoxy)carbamoyl]amino]carbonimidoyl]phenyl] trifluoromethanesulfonate
CID 57235019
1-chloro-4-[(1E)-1-chloropenta-1,4-dienyl]benzene
CID 125476058

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-(4-chlorophenyl)-2-(1-prop-2-enyl-2,3,4,5-tetrahydropyridin-1-ium-6-yl)ethenyl] trifluoromethanesulfonate;trifluoromethanesulfonate?
The IUPAC name of [(Z)-1-(4-chlorophenyl)-2-(1-prop-2-enyl-2,3,4,5-tetrahydropyridin-1-ium-6-yl)ethenyl] trifluoromethanesulfonate;trifluoromethanesulfonate (CID 11261472) is [(Z)-1-(4-chlorophenyl)-2-(1-prop-2-enyl-2,3,4,5-tetrahydropyridin-1-ium-6-yl)ethenyl] trifluoromethanesulfonate;trifluoromethanesulfonate.
What is the SMILES notation for [(Z)-1-(4-chlorophenyl)-2-(1-prop-2-enyl-2,3,4,5-tetrahydropyridin-1-ium-6-yl)ethenyl] trifluoromethanesulfonate;trifluoromethanesulfonate?
The canonical SMILES for [(Z)-1-(4-chlorophenyl)-2-(1-prop-2-enyl-2,3,4,5-tetrahydropyridin-1-ium-6-yl)ethenyl] trifluoromethanesulfonate;trifluoromethanesulfonate is C=CC[N+]1=C(/C=C(\OS(=O)(=O)C(F)(F)F)c2ccc(Cl)cc2)CCCC1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of [(Z)-1-(4-chlorophenyl)-2-(1-prop-2-enyl-2,3,4,5-tetrahydropyridin-1-ium-6-yl)ethenyl] trifluoromethanesulfonate;trifluoromethanesulfonate?
The InChIKey is BNCAVOFUPWOJGS-PXJKFVASSA-M. The full InChI is InChI=1S/C17H18ClF3NO3S.CHF3O3S/c1-2-10-22-11-4-3-5-15(22)12-16(13-6-8-14(18)9-7-13)25-26(23,24)17(19,20)21;2-1(3,4)8(5,6)7/h2,6-9,12H,1,3-5,10-11H2;(H,5,6,7)/q+1;/p-1/b16-12-;.
What are the key properties of [(Z)-1-(4-chlorophenyl)-2-(1-prop-2-enyl-2,3,4,5-tetrahydropyridin-1-ium-6-yl)ethenyl] trifluoromethanesulfonate;trifluoromethanesulfonate?
[(Z)-1-(4-chlorophenyl)-2-(1-prop-2-enyl-2,3,4,5-tetrahydropyridin-1-ium-6-yl)ethenyl] trifluoromethanesulfonate;trifluoromethanesulfonate has a molecular weight of 557.92 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-(4-chlorophenyl)-2-(1-prop-2-enyl-2,3,4,5-tetrahydropyridin-1-ium-6-yl)ethenyl] trifluoromethanesulfonate;trifluoromethanesulfonate is sourced from PubChem (CID 11261472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).