[(5R)-5-methyl-3-oxocyclohexen-1-yl] trifluoromethanesulfonate

C8H9F3O4S — CID 129395982

IUPAC[(5R)-5-methyl-3-oxocyclohexen-1-yl] trifluoromethanesulfonate
SMILESC[C@H]1CC(=O)C=C(OS(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C8H9F3O4S/c1-5-2-6(12)4-7(3-5)15-16(13,14)8(9,10)11/h4-5H,2-3H2,1H3/t5-/m0/s1
InChIKeyKBWMXEZKHJKYFO-YFKPBYRVSA-N
MW258.22 g/mol
LogP1.74
Rot. Bonds2

About [(5R)-5-methyl-3-oxocyclohexen-1-yl] trifluoromethanesulfonate

[(5R)-5-methyl-3-oxocyclohexen-1-yl] trifluoromethanesulfonate (PubChem CID 129395982) has the molecular formula C8H9F3O4S and a molecular weight of 258.22 g/mol. Its IUPAC name is [(5R)-5-methyl-3-oxocyclohexen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(5R)-5-methyl-3-oxocyclohexen-1-yl] trifluoromethanesulfonate
PubChem CID129395982
Molecular FormulaC8H9F3O4S
Molecular Weight258.22 g/mol
Exact Mass258.02
IUPAC Name[(5R)-5-methyl-3-oxocyclohexen-1-yl] trifluoromethanesulfonate
SMILESC[C@H]1CC(=O)C=C(OS(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C8H9F3O4S/c1-5-2-6(12)4-7(3-5)15-16(13,14)8(9,10)11/h4-5H,2-3H2,1H3/t5-/m0/s1
InChIKeyKBWMXEZKHJKYFO-YFKPBYRVSA-N
XLogP1.74
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [(5R)-5-methyl-3-oxocyclohexen-1-yl] trifluoromethanesulfonate?
The IUPAC name of [(5R)-5-methyl-3-oxocyclohexen-1-yl] trifluoromethanesulfonate (CID 129395982) is [(5R)-5-methyl-3-oxocyclohexen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(5R)-5-methyl-3-oxocyclohexen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [(5R)-5-methyl-3-oxocyclohexen-1-yl] trifluoromethanesulfonate is C[C@H]1CC(=O)C=C(OS(=O)(=O)C(F)(F)F)C1.
What is the InChIKey of [(5R)-5-methyl-3-oxocyclohexen-1-yl] trifluoromethanesulfonate?
The InChIKey is KBWMXEZKHJKYFO-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H9F3O4S/c1-5-2-6(12)4-7(3-5)15-16(13,14)8(9,10)11/h4-5H,2-3H2,1H3/t5-/m0/s1.
What are the key properties of [(5R)-5-methyl-3-oxocyclohexen-1-yl] trifluoromethanesulfonate?
[(5R)-5-methyl-3-oxocyclohexen-1-yl] trifluoromethanesulfonate has a molecular weight of 258.22 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-5-methyl-3-oxocyclohexen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 129395982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).