[4-(1-ethoxyethenyl)-4-methylcyclohexen-1-yl] trifluoromethanesulfonate

C12H17F3O4S — CID 87058860

IUPAC[4-(1-ethoxyethenyl)-4-methylcyclohexen-1-yl] trifluoromethanesulfonate
SMILESC=C(OCC)C1(C)CC=C(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H17F3O4S/c1-4-18-9(2)11(3)7-5-10(6-8-11)19-20(16,17)12(13,14)15/h5H,2,4,6-8H2,1,3H3
InChIKeyGKARZTWPACCZRB-UHFFFAOYSA-N
MW314.33 g/mol
LogP3.48
Rot. Bonds5

About [4-(1-ethoxyethenyl)-4-methylcyclohexen-1-yl] trifluoromethanesulfonate

[4-(1-ethoxyethenyl)-4-methylcyclohexen-1-yl] trifluoromethanesulfonate (PubChem CID 87058860) has the molecular formula C12H17F3O4S and a molecular weight of 314.33 g/mol. Its IUPAC name is [4-(1-ethoxyethenyl)-4-methylcyclohexen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(1-ethoxyethenyl)-4-methylcyclohexen-1-yl] trifluoromethanesulfonate
PubChem CID87058860
Molecular FormulaC12H17F3O4S
Molecular Weight314.33 g/mol
Exact Mass314.08
IUPAC Name[4-(1-ethoxyethenyl)-4-methylcyclohexen-1-yl] trifluoromethanesulfonate
SMILESC=C(OCC)C1(C)CC=C(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H17F3O4S/c1-4-18-9(2)11(3)7-5-10(6-8-11)19-20(16,17)12(13,14)15/h5H,2,4,6-8H2,1,3H3
InChIKeyGKARZTWPACCZRB-UHFFFAOYSA-N
XLogP3.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(1-ethoxyethenyl)-4-methylcyclohexen-1-yl] trifluoromethanesulfonate?
The IUPAC name of [4-(1-ethoxyethenyl)-4-methylcyclohexen-1-yl] trifluoromethanesulfonate (CID 87058860) is [4-(1-ethoxyethenyl)-4-methylcyclohexen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(1-ethoxyethenyl)-4-methylcyclohexen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-(1-ethoxyethenyl)-4-methylcyclohexen-1-yl] trifluoromethanesulfonate is C=C(OCC)C1(C)CC=C(OS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of [4-(1-ethoxyethenyl)-4-methylcyclohexen-1-yl] trifluoromethanesulfonate?
The InChIKey is GKARZTWPACCZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3O4S/c1-4-18-9(2)11(3)7-5-10(6-8-11)19-20(16,17)12(13,14)15/h5H,2,4,6-8H2,1,3H3.
What are the key properties of [4-(1-ethoxyethenyl)-4-methylcyclohexen-1-yl] trifluoromethanesulfonate?
[4-(1-ethoxyethenyl)-4-methylcyclohexen-1-yl] trifluoromethanesulfonate has a molecular weight of 314.33 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-ethoxyethenyl)-4-methylcyclohexen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 87058860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).