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

C10H15F3O3S — CID 59238679

IUPAC(3,5,5-trimethylcyclohexen-1-yl) trifluoromethanesulfonate
SMILESCC1C=C(OS(=O)(=O)C(F)(F)F)CC(C)(C)C1
InChIInChI=1S/C10H15F3O3S/c1-7-4-8(6-9(2,3)5-7)16-17(14,15)10(11,12)13/h4,7H,5-6H2,1-3H3
InChIKeyRLCDQKPSBGYKNK-UHFFFAOYSA-N
MW272.29 g/mol
LogP3.19
Rot. Bonds2

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

(3,5,5-trimethylcyclohexen-1-yl) trifluoromethanesulfonate (PubChem CID 59238679) has the molecular formula C10H15F3O3S and a molecular weight of 272.29 g/mol. Its IUPAC name is (3,5,5-trimethylcyclohexen-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3,5,5-trimethylcyclohexen-1-yl) trifluoromethanesulfonate
PubChem CID59238679
Molecular FormulaC10H15F3O3S
Molecular Weight272.29 g/mol
Exact Mass272.07
IUPAC Name(3,5,5-trimethylcyclohexen-1-yl) trifluoromethanesulfonate
SMILESCC1C=C(OS(=O)(=O)C(F)(F)F)CC(C)(C)C1
InChIInChI=1S/C10H15F3O3S/c1-7-4-8(6-9(2,3)5-7)16-17(14,15)10(11,12)13/h4,7H,5-6H2,1-3H3
InChIKeyRLCDQKPSBGYKNK-UHFFFAOYSA-N
XLogP3.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 53.19
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 (3,5,5-trimethylcyclohexen-1-yl) trifluoromethanesulfonate?
The IUPAC name of (3,5,5-trimethylcyclohexen-1-yl) trifluoromethanesulfonate (CID 59238679) is (3,5,5-trimethylcyclohexen-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (3,5,5-trimethylcyclohexen-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (3,5,5-trimethylcyclohexen-1-yl) trifluoromethanesulfonate is CC1C=C(OS(=O)(=O)C(F)(F)F)CC(C)(C)C1.
What is the InChIKey of (3,5,5-trimethylcyclohexen-1-yl) trifluoromethanesulfonate?
The InChIKey is RLCDQKPSBGYKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O3S/c1-7-4-8(6-9(2,3)5-7)16-17(14,15)10(11,12)13/h4,7H,5-6H2,1-3H3.
What are the key properties of (3,5,5-trimethylcyclohexen-1-yl) trifluoromethanesulfonate?
(3,5,5-trimethylcyclohexen-1-yl) trifluoromethanesulfonate has a molecular weight of 272.29 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5,5-trimethylcyclohexen-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 59238679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).