[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl] trifluoromethanesulfonate

C20H17F3N2O3S — CID 168679658

IUPAC[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl] trifluoromethanesulfonate
SMILESCC1(C)CC(/C=C/c2ccc(OS(=O)(=O)C(F)(F)F)cc2)=CC(=C(C#N)C#N)C1
InChIInChI=1S/C20H17F3N2O3S/c1-19(2)10-15(9-16(11-19)17(12-24)13-25)4-3-14-5-7-18(8-6-14)28-29(26,27)20(21,22)23/h3-9H,10-11H2,1-2H3/b4-3+
InChIKeyOYWSWWGOMJAIAB-ONEGZZNKSA-N
MW422.43 g/mol
LogP5.02
Rot. Bonds4

About [4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl] trifluoromethanesulfonate

[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl] trifluoromethanesulfonate (PubChem CID 168679658) has the molecular formula C20H17F3N2O3S and a molecular weight of 422.43 g/mol. Its IUPAC name is [4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl] trifluoromethanesulfonate
PubChem CID168679658
Molecular FormulaC20H17F3N2O3S
Molecular Weight422.43 g/mol
Exact Mass422.09
IUPAC Name[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl] trifluoromethanesulfonate
SMILESCC1(C)CC(/C=C/c2ccc(OS(=O)(=O)C(F)(F)F)cc2)=CC(=C(C#N)C#N)C1
InChIInChI=1S/C20H17F3N2O3S/c1-19(2)10-15(9-16(11-19)17(12-24)13-25)4-3-14-5-7-18(8-6-14)28-29(26,27)20(21,22)23/h3-9H,10-11H2,1-2H3/b4-3+
InChIKeyOYWSWWGOMJAIAB-ONEGZZNKSA-N
XLogP5.02
TPSA90.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.43
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

4-Methylphenyl trifluoromethanesulphonate
CID 572481
4-(Trifluoromethyl)phenyl methanesulfonate
CID 15629018
2-Cyanophenyl trifluoromethanesulfonate
CID 11196048
4-Cyanophenyl nonafluorobutane-1-sulfonate
CID 11749966
3-Cyanophenyl trifluoromethanesulfonate
CID 550179
4-Cyanophenyl trifluoromethanesulfonate
CID 550182
4-Tert-butylphenyl trifluoromethanesulfonate
CID 11011452
Trifluoromethanesulfonic acid 4-butylphenyl ester
CID 21252187
[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] trifluoromethanesulfonate
CID 127033802
Trifluoro-methanesulfonic acid 4-cyano-3-fluoro-phenyl Ester
CID 10880116
4-Cyano-2,6-dimethylphenyl trifluoromethanesulfonate
CID 57422593
(4-Cyano-2-fluorophenyl) trifluoromethanesulfonate
CID 135044906

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl] trifluoromethanesulfonate (CID 168679658) is [4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl] trifluoromethanesulfonate is CC1(C)CC(/C=C/c2ccc(OS(=O)(=O)C(F)(F)F)cc2)=CC(=C(C#N)C#N)C1.
What is the InChIKey of [4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl] trifluoromethanesulfonate?
The InChIKey is OYWSWWGOMJAIAB-ONEGZZNKSA-N. The full InChI is InChI=1S/C20H17F3N2O3S/c1-19(2)10-15(9-16(11-19)17(12-24)13-25)4-3-14-5-7-18(8-6-14)28-29(26,27)20(21,22)23/h3-9H,10-11H2,1-2H3/b4-3+.
What are the key properties of [4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl] trifluoromethanesulfonate?
[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl] trifluoromethanesulfonate has a molecular weight of 422.43 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 168679658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).