(4-methylcyclohexen-1-yl) trifluoromethanesulfonate

C8H11F3O3S — CID 14195890

IUPAC(4-methylcyclohexen-1-yl) trifluoromethanesulfonate
SMILESCC1CC=C(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C8H11F3O3S/c1-6-2-4-7(5-3-6)14-15(12,13)8(9,10)11/h4,6H,2-3,5H2,1H3
InChIKeyPXUKYBBJDOSNMG-UHFFFAOYSA-N
MW244.23 g/mol
LogP2.56
Rot. Bonds2

About (4-methylcyclohexen-1-yl) trifluoromethanesulfonate

(4-methylcyclohexen-1-yl) trifluoromethanesulfonate (PubChem CID 14195890) has the molecular formula C8H11F3O3S and a molecular weight of 244.23 g/mol. Its IUPAC name is (4-methylcyclohexen-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-methylcyclohexen-1-yl) trifluoromethanesulfonate
PubChem CID14195890
Molecular FormulaC8H11F3O3S
Molecular Weight244.23 g/mol
Exact Mass244.04
IUPAC Name(4-methylcyclohexen-1-yl) trifluoromethanesulfonate
SMILESCC1CC=C(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C8H11F3O3S/c1-6-2-4-7(5-3-6)14-15(12,13)8(9,10)11/h4,6H,2-3,5H2,1H3
InChIKeyPXUKYBBJDOSNMG-UHFFFAOYSA-N
XLogP2.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.23
LogP ≤ 52.56
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 (4-methylcyclohexen-1-yl) trifluoromethanesulfonate?
The IUPAC name of (4-methylcyclohexen-1-yl) trifluoromethanesulfonate (CID 14195890) is (4-methylcyclohexen-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (4-methylcyclohexen-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (4-methylcyclohexen-1-yl) trifluoromethanesulfonate is CC1CC=C(OS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of (4-methylcyclohexen-1-yl) trifluoromethanesulfonate?
The InChIKey is PXUKYBBJDOSNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O3S/c1-6-2-4-7(5-3-6)14-15(12,13)8(9,10)11/h4,6H,2-3,5H2,1H3.
What are the key properties of (4-methylcyclohexen-1-yl) trifluoromethanesulfonate?
(4-methylcyclohexen-1-yl) trifluoromethanesulfonate has a molecular weight of 244.23 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylcyclohexen-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 14195890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).