(3,3,5,5-tetramethylcyclohexen-1-yl) trifluoromethanesulfonate

C11H17F3O3S — CID 11087380

IUPAC(3,3,5,5-tetramethylcyclohexen-1-yl) trifluoromethanesulfonate
SMILESCC1(C)C=C(OS(=O)(=O)C(F)(F)F)CC(C)(C)C1
InChIInChI=1S/C11H17F3O3S/c1-9(2)5-8(6-10(3,4)7-9)17-18(15,16)11(12,13)14/h5H,6-7H2,1-4H3
InChIKeyUOWYGHLQKCPXDU-UHFFFAOYSA-N
MW286.31 g/mol
LogP3.58
Rot. Bonds2

About (3,3,5,5-tetramethylcyclohexen-1-yl) trifluoromethanesulfonate

(3,3,5,5-tetramethylcyclohexen-1-yl) trifluoromethanesulfonate (PubChem CID 11087380) has the molecular formula C11H17F3O3S and a molecular weight of 286.31 g/mol. Its IUPAC name is (3,3,5,5-tetramethylcyclohexen-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3,3,5,5-tetramethylcyclohexen-1-yl) trifluoromethanesulfonate
PubChem CID11087380
Molecular FormulaC11H17F3O3S
Molecular Weight286.31 g/mol
Exact Mass286.09
IUPAC Name(3,3,5,5-tetramethylcyclohexen-1-yl) trifluoromethanesulfonate
SMILESCC1(C)C=C(OS(=O)(=O)C(F)(F)F)CC(C)(C)C1
InChIInChI=1S/C11H17F3O3S/c1-9(2)5-8(6-10(3,4)7-9)17-18(15,16)11(12,13)14/h5H,6-7H2,1-4H3
InChIKeyUOWYGHLQKCPXDU-UHFFFAOYSA-N
XLogP3.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 53.58
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 (3,3,5,5-tetramethylcyclohexen-1-yl) trifluoromethanesulfonate?
The IUPAC name of (3,3,5,5-tetramethylcyclohexen-1-yl) trifluoromethanesulfonate (CID 11087380) is (3,3,5,5-tetramethylcyclohexen-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (3,3,5,5-tetramethylcyclohexen-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (3,3,5,5-tetramethylcyclohexen-1-yl) trifluoromethanesulfonate is CC1(C)C=C(OS(=O)(=O)C(F)(F)F)CC(C)(C)C1.
What is the InChIKey of (3,3,5,5-tetramethylcyclohexen-1-yl) trifluoromethanesulfonate?
The InChIKey is UOWYGHLQKCPXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3O3S/c1-9(2)5-8(6-10(3,4)7-9)17-18(15,16)11(12,13)14/h5H,6-7H2,1-4H3.
What are the key properties of (3,3,5,5-tetramethylcyclohexen-1-yl) trifluoromethanesulfonate?
(3,3,5,5-tetramethylcyclohexen-1-yl) trifluoromethanesulfonate has a molecular weight of 286.31 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,5,5-tetramethylcyclohexen-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 11087380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).