[3-(3,3-dimethylbut-1-enylidene)-2-methylcyclohexen-1-yl] trifluoromethanesulfonate

C14H19F3O3S — CID 10990949

IUPAC[3-(3,3-dimethylbut-1-enylidene)-2-methylcyclohexen-1-yl] trifluoromethanesulfonate
SMILESCC1=C(OS(=O)(=O)C(F)(F)F)CCCC1=C=CC(C)(C)C
InChIInChI=1S/C14H19F3O3S/c1-10-11(8-9-13(2,3)4)6-5-7-12(10)20-21(18,19)14(15,16)17/h9H,5-7H2,1-4H3
InChIKeyUAMQGUSAPLIJCO-UHFFFAOYSA-N
MW324.36 g/mol
LogP4.44
Rot. Bonds2

About [3-(3,3-dimethylbut-1-enylidene)-2-methylcyclohexen-1-yl] trifluoromethanesulfonate

[3-(3,3-dimethylbut-1-enylidene)-2-methylcyclohexen-1-yl] trifluoromethanesulfonate (PubChem CID 10990949) has the molecular formula C14H19F3O3S and a molecular weight of 324.36 g/mol. Its IUPAC name is [3-(3,3-dimethylbut-1-enylidene)-2-methylcyclohexen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(3,3-dimethylbut-1-enylidene)-2-methylcyclohexen-1-yl] trifluoromethanesulfonate
PubChem CID10990949
Molecular FormulaC14H19F3O3S
Molecular Weight324.36 g/mol
Exact Mass324.10
IUPAC Name[3-(3,3-dimethylbut-1-enylidene)-2-methylcyclohexen-1-yl] trifluoromethanesulfonate
SMILESCC1=C(OS(=O)(=O)C(F)(F)F)CCCC1=C=CC(C)(C)C
InChIInChI=1S/C14H19F3O3S/c1-10-11(8-9-13(2,3)4)6-5-7-12(10)20-21(18,19)14(15,16)17/h9H,5-7H2,1-4H3
InChIKeyUAMQGUSAPLIJCO-UHFFFAOYSA-N
XLogP4.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 [3-(3,3-dimethylbut-1-enylidene)-2-methylcyclohexen-1-yl] trifluoromethanesulfonate?
The IUPAC name of [3-(3,3-dimethylbut-1-enylidene)-2-methylcyclohexen-1-yl] trifluoromethanesulfonate (CID 10990949) is [3-(3,3-dimethylbut-1-enylidene)-2-methylcyclohexen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-(3,3-dimethylbut-1-enylidene)-2-methylcyclohexen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-(3,3-dimethylbut-1-enylidene)-2-methylcyclohexen-1-yl] trifluoromethanesulfonate is CC1=C(OS(=O)(=O)C(F)(F)F)CCCC1=C=CC(C)(C)C.
What is the InChIKey of [3-(3,3-dimethylbut-1-enylidene)-2-methylcyclohexen-1-yl] trifluoromethanesulfonate?
The InChIKey is UAMQGUSAPLIJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3O3S/c1-10-11(8-9-13(2,3)4)6-5-7-12(10)20-21(18,19)14(15,16)17/h9H,5-7H2,1-4H3.
What are the key properties of [3-(3,3-dimethylbut-1-enylidene)-2-methylcyclohexen-1-yl] trifluoromethanesulfonate?
[3-(3,3-dimethylbut-1-enylidene)-2-methylcyclohexen-1-yl] trifluoromethanesulfonate has a molecular weight of 324.36 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,3-dimethylbut-1-enylidene)-2-methylcyclohexen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 10990949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).