4-cyclohexylcyclohexan-1-one;(4-cyclohexylcyclohexen-1-yl) trifluoromethanesulfonate

C25H39F3O4S — CID 158248742

IUPAC4-cyclohexylcyclohexan-1-one;(4-cyclohexylcyclohexen-1-yl) trifluoromethanesulfonate
SMILESO=C1CCC(C2CCCCC2)CC1.O=S(=O)(OC1=CCC(C2CCCCC2)CC1)C(F)(F)F
InChIInChI=1S/C13H19F3O3S.C12H20O/c14-13(15,16)20(17,18)19-12-8-6-11(7-9-12)10-4-2-1-3-5-10;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h8,10-11H,1-7,9H2;10-11H,1-9H2
InChIKeyGGLHHSKXXRNICN-UHFFFAOYSA-N
MW492.64 g/mol
LogP7.44
Rot. Bonds4

About 4-cyclohexylcyclohexan-1-one;(4-cyclohexylcyclohexen-1-yl) trifluoromethanesulfonate

4-cyclohexylcyclohexan-1-one;(4-cyclohexylcyclohexen-1-yl) trifluoromethanesulfonate (PubChem CID 158248742) has the molecular formula C25H39F3O4S and a molecular weight of 492.64 g/mol. Its IUPAC name is 4-cyclohexylcyclohexan-1-one;(4-cyclohexylcyclohexen-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name4-cyclohexylcyclohexan-1-one;(4-cyclohexylcyclohexen-1-yl) trifluoromethanesulfonate
PubChem CID158248742
Molecular FormulaC25H39F3O4S
Molecular Weight492.64 g/mol
Exact Mass492.25
IUPAC Name4-cyclohexylcyclohexan-1-one;(4-cyclohexylcyclohexen-1-yl) trifluoromethanesulfonate
SMILESO=C1CCC(C2CCCCC2)CC1.O=S(=O)(OC1=CCC(C2CCCCC2)CC1)C(F)(F)F
InChIInChI=1S/C13H19F3O3S.C12H20O/c14-13(15,16)20(17,18)19-12-8-6-11(7-9-12)10-4-2-1-3-5-10;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h8,10-11H,1-7,9H2;10-11H,1-9H2
InChIKeyGGLHHSKXXRNICN-UHFFFAOYSA-N
XLogP7.44
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.64
LogP ≤ 57.44
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'}

Analyze 4-cyclohexylcyclohexan-1-one;(4-cyclohexylcyclohexen-1-yl) trifluoromethanesulfonate with MolForge

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Launch Full Analysis

Related Compounds

4-(4,4-dimethylcyclohexyl)cyclohexan-1-one;[4-(4,4-dimethylcyclohexyl)cyclohexen-1-yl] trifluoromethanesulfonate
CID 158756842
(4-methylsulfonylcyclohexen-1-yl) trifluoromethanesulfonate
CID 86611437
4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate
CID 22711419
methyl (1R)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate
CID 98051604
(5-methyl(213C)cyclohepten-1-yl) trifluoromethanesulfonate
CID 11807395
[(5S)-5-methyl(113C)cyclohepten-1-yl] trifluoromethanesulfonate
CID 10912224
[4-(ethoxymethyl)cyclohexen-1-yl] trifluoromethanesulfonate
CID 131998433
2-[4-[4-(methoxymethyl)cyclohexyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[4-[4-(methoxymethyl)cyclohexyl]cyclohexen-1-yl] trifluoromethanesulfonate
CID 159580066
cyclopropen-1-yl trifluoromethanesulfonate
CID 89361921
[4-(2-oxobutyl)cyclohexen-1-yl] trifluoromethanesulfonate
CID 88961431
[4-[[(Z)-but-2-en-2-yl]oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate
CID 89065816
[(3aS,6aS)-1,3a,4,5,6,6a-hexahydropentalen-2-yl] trifluoromethanesulfonate
CID 129064247

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexylcyclohexan-1-one;(4-cyclohexylcyclohexen-1-yl) trifluoromethanesulfonate?
The IUPAC name of 4-cyclohexylcyclohexan-1-one;(4-cyclohexylcyclohexen-1-yl) trifluoromethanesulfonate (CID 158248742) is 4-cyclohexylcyclohexan-1-one;(4-cyclohexylcyclohexen-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for 4-cyclohexylcyclohexan-1-one;(4-cyclohexylcyclohexen-1-yl) trifluoromethanesulfonate?
The canonical SMILES for 4-cyclohexylcyclohexan-1-one;(4-cyclohexylcyclohexen-1-yl) trifluoromethanesulfonate is O=C1CCC(C2CCCCC2)CC1.O=S(=O)(OC1=CCC(C2CCCCC2)CC1)C(F)(F)F.
What is the InChIKey of 4-cyclohexylcyclohexan-1-one;(4-cyclohexylcyclohexen-1-yl) trifluoromethanesulfonate?
The InChIKey is GGLHHSKXXRNICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3O3S.C12H20O/c14-13(15,16)20(17,18)19-12-8-6-11(7-9-12)10-4-2-1-3-5-10;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h8,10-11H,1-7,9H2;10-11H,1-9H2.
What are the key properties of 4-cyclohexylcyclohexan-1-one;(4-cyclohexylcyclohexen-1-yl) trifluoromethanesulfonate?
4-cyclohexylcyclohexan-1-one;(4-cyclohexylcyclohexen-1-yl) trifluoromethanesulfonate has a molecular weight of 492.64 g/mol, XLogP of 7.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexylcyclohexan-1-one;(4-cyclohexylcyclohexen-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 158248742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).