(2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl) trifluoromethanesulfonate

C11H15F3O3S — CID 13411666

IUPAC(2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl) trifluoromethanesulfonate
SMILESC=C(C)C1CCC(C)=C(OS(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C11H15F3O3S/c1-7(2)9-5-4-8(3)10(6-9)17-18(15,16)11(12,13)14/h9H,1,4-6H2,2-3H3
InChIKeyTWZUHUUQOMIFTE-UHFFFAOYSA-N
MW284.30 g/mol
LogP3.50
Rot. Bonds3

About (2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl) trifluoromethanesulfonate

(2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl) trifluoromethanesulfonate (PubChem CID 13411666) has the molecular formula C11H15F3O3S and a molecular weight of 284.30 g/mol. Its IUPAC name is (2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl) trifluoromethanesulfonate
PubChem CID13411666
Molecular FormulaC11H15F3O3S
Molecular Weight284.30 g/mol
Exact Mass284.07
IUPAC Name(2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl) trifluoromethanesulfonate
SMILESC=C(C)C1CCC(C)=C(OS(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C11H15F3O3S/c1-7(2)9-5-4-8(3)10(6-9)17-18(15,16)11(12,13)14/h9H,1,4-6H2,2-3H3
InChIKeyTWZUHUUQOMIFTE-UHFFFAOYSA-N
XLogP3.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.30
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 (2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl) trifluoromethanesulfonate?
The IUPAC name of (2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl) trifluoromethanesulfonate (CID 13411666) is (2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl) trifluoromethanesulfonate is C=C(C)C1CCC(C)=C(OS(=O)(=O)C(F)(F)F)C1.
What is the InChIKey of (2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl) trifluoromethanesulfonate?
The InChIKey is TWZUHUUQOMIFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3O3S/c1-7(2)9-5-4-8(3)10(6-9)17-18(15,16)11(12,13)14/h9H,1,4-6H2,2-3H3.
What are the key properties of (2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl) trifluoromethanesulfonate?
(2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl) trifluoromethanesulfonate has a molecular weight of 284.30 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 13411666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).