[(E)-3-morpholin-4-ium-4-ylidene-1,3-diphenylprop-1-enyl] trifluoromethanesulfonate

C20H19F3NO4S+ — CID 10907954

IUPAC[(E)-3-morpholin-4-ium-4-ylidene-1,3-diphenylprop-1-enyl] trifluoromethanesulfonate
SMILESO=S(=O)(O/C(=C/C(c1ccccc1)=[N+]1CCOCC1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H19F3NO4S/c21-20(22,23)29(25,26)28-19(17-9-5-2-6-10-17)15-18(16-7-3-1-4-8-16)24-11-13-27-14-12-24/h1-10,15H,11-14H2/q+1/b19-15+
InChIKeyGUDPVRJYCRSRJL-XDJHFCHBSA-N
MW426.44 g/mol
LogP3.43
Rot. Bonds5

About [(E)-3-morpholin-4-ium-4-ylidene-1,3-diphenylprop-1-enyl] trifluoromethanesulfonate

[(E)-3-morpholin-4-ium-4-ylidene-1,3-diphenylprop-1-enyl] trifluoromethanesulfonate (PubChem CID 10907954) has the molecular formula C20H19F3NO4S+ and a molecular weight of 426.44 g/mol. Its IUPAC name is [(E)-3-morpholin-4-ium-4-ylidene-1,3-diphenylprop-1-enyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(E)-3-morpholin-4-ium-4-ylidene-1,3-diphenylprop-1-enyl] trifluoromethanesulfonate
PubChem CID10907954
Molecular FormulaC20H19F3NO4S+
Molecular Weight426.44 g/mol
Exact Mass426.10
IUPAC Name[(E)-3-morpholin-4-ium-4-ylidene-1,3-diphenylprop-1-enyl] trifluoromethanesulfonate
SMILESO=S(=O)(O/C(=C/C(c1ccccc1)=[N+]1CCOCC1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H19F3NO4S/c21-20(22,23)29(25,26)28-19(17-9-5-2-6-10-17)15-18(16-7-3-1-4-8-16)24-11-13-27-14-12-24/h1-10,15H,11-14H2/q+1/b19-15+
InChIKeyGUDPVRJYCRSRJL-XDJHFCHBSA-N
XLogP3.43
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-1-phenyl-3-piperidin-1-ium-1-ylideneprop-1-enyl] trifluoromethanesulfonate
CID 10907195
trifluoromethylsulfonyl benzoate
CID 11064956
[(Z)-2-cyclopropyl-1-(2-hydroxyphenyl)ethenyl] trifluoromethanesulfonate
CID 11404051
methyl (E)-3-(4-methylphenyl)-3-(trifluoromethylsulfonyloxy)prop-2-enoate
CID 24746560
4-(1,3-diphenylprop-2-ynylidene)morpholin-4-ium
CID 11729581
1-(4-acetylphenyl)prop-1-enyl trifluoromethanesulfonate
CID 142720833
[(E)-phenyl(thiolan-2-ylidene)methyl] trifluoromethanesulfonate
CID 177482751
bis(trifluoromethylsulfonyl) benzene-1,3-dicarboxylate
CID 139533722
4-(4-phenylbut-3-yn-2-ylidene)morpholin-4-ium
CID 11046689
(2,2-dicyano-1-phenylethenyl) trifluoromethanesulfonate
CID 102505505
[(E)-2-phenylprop-1-enyl] trifluoromethanesulfonate
CID 6375317
diethyl 2-[phenyl(trifluoromethylsulfonyloxy)methylidene]propanedioate
CID 10810735

Frequently Asked Questions

What is the IUPAC name of [(E)-3-morpholin-4-ium-4-ylidene-1,3-diphenylprop-1-enyl] trifluoromethanesulfonate?
The IUPAC name of [(E)-3-morpholin-4-ium-4-ylidene-1,3-diphenylprop-1-enyl] trifluoromethanesulfonate (CID 10907954) is [(E)-3-morpholin-4-ium-4-ylidene-1,3-diphenylprop-1-enyl] trifluoromethanesulfonate.
What is the SMILES notation for [(E)-3-morpholin-4-ium-4-ylidene-1,3-diphenylprop-1-enyl] trifluoromethanesulfonate?
The canonical SMILES for [(E)-3-morpholin-4-ium-4-ylidene-1,3-diphenylprop-1-enyl] trifluoromethanesulfonate is O=S(=O)(O/C(=C/C(c1ccccc1)=[N+]1CCOCC1)c1ccccc1)C(F)(F)F.
What is the InChIKey of [(E)-3-morpholin-4-ium-4-ylidene-1,3-diphenylprop-1-enyl] trifluoromethanesulfonate?
The InChIKey is GUDPVRJYCRSRJL-XDJHFCHBSA-N. The full InChI is InChI=1S/C20H19F3NO4S/c21-20(22,23)29(25,26)28-19(17-9-5-2-6-10-17)15-18(16-7-3-1-4-8-16)24-11-13-27-14-12-24/h1-10,15H,11-14H2/q+1/b19-15+.
What are the key properties of [(E)-3-morpholin-4-ium-4-ylidene-1,3-diphenylprop-1-enyl] trifluoromethanesulfonate?
[(E)-3-morpholin-4-ium-4-ylidene-1,3-diphenylprop-1-enyl] trifluoromethanesulfonate has a molecular weight of 426.44 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-morpholin-4-ium-4-ylidene-1,3-diphenylprop-1-enyl] trifluoromethanesulfonate is sourced from PubChem (CID 10907954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).