[(5S)-4,4,5-trimethylcyclohexen-1-yl] trifluoromethanesulfonate

C10H15F3O3S — CID 142729649

IUPAC[(5S)-4,4,5-trimethylcyclohexen-1-yl] trifluoromethanesulfonate
SMILESC[C@H]1CC(OS(=O)(=O)C(F)(F)F)=CCC1(C)C
InChIInChI=1S/C10H15F3O3S/c1-7-6-8(4-5-9(7,2)3)16-17(14,15)10(11,12)13/h4,7H,5-6H2,1-3H3/t7-/m0/s1
InChIKeyJLSFVEANKTVDGH-ZETCQYMHSA-N
MW272.29 g/mol
LogP3.19
Rot. Bonds2

About [(5S)-4,4,5-trimethylcyclohexen-1-yl] trifluoromethanesulfonate

[(5S)-4,4,5-trimethylcyclohexen-1-yl] trifluoromethanesulfonate (PubChem CID 142729649) has the molecular formula C10H15F3O3S and a molecular weight of 272.29 g/mol. Its IUPAC name is [(5S)-4,4,5-trimethylcyclohexen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(5S)-4,4,5-trimethylcyclohexen-1-yl] trifluoromethanesulfonate
PubChem CID142729649
Molecular FormulaC10H15F3O3S
Molecular Weight272.29 g/mol
Exact Mass272.07
IUPAC Name[(5S)-4,4,5-trimethylcyclohexen-1-yl] trifluoromethanesulfonate
SMILESC[C@H]1CC(OS(=O)(=O)C(F)(F)F)=CCC1(C)C
InChIInChI=1S/C10H15F3O3S/c1-7-6-8(4-5-9(7,2)3)16-17(14,15)10(11,12)13/h4,7H,5-6H2,1-3H3/t7-/m0/s1
InChIKeyJLSFVEANKTVDGH-ZETCQYMHSA-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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Related Compounds

(5-methyl(213C)cyclohepten-1-yl) trifluoromethanesulfonate
CID 11807395
[(5S)-5-methyl(113C)cyclohepten-1-yl] trifluoromethanesulfonate
CID 10912224
cyclopropen-1-yl trifluoromethanesulfonate
CID 89361921
[4-(methoxymethyl)-4-methylcyclohexen-1-yl] trifluoromethanesulfonate
CID 139451508
[(5R)-5-methyl-3-oxocyclohexen-1-yl] trifluoromethanesulfonate
CID 129395982
6,6-dimethyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyridine-1-carboxylic acid
CID 150826009
[(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate
CID 150642759
tert-butyl (2R)-2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118897319
ethyl (1S)-1-methyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate
CID 129379274
[(4S,5R)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate
CID 146168056
[4-methyl-4-(4-propylcyclohexyl)cyclohexen-1-yl] trifluoromethanesulfonate
CID 118679002
(3-oxo-5-propan-2-ylcyclohexen-1-yl) trifluoromethanesulfonate
CID 86670173

Frequently Asked Questions

What is the IUPAC name of [(5S)-4,4,5-trimethylcyclohexen-1-yl] trifluoromethanesulfonate?
The IUPAC name of [(5S)-4,4,5-trimethylcyclohexen-1-yl] trifluoromethanesulfonate (CID 142729649) is [(5S)-4,4,5-trimethylcyclohexen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(5S)-4,4,5-trimethylcyclohexen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [(5S)-4,4,5-trimethylcyclohexen-1-yl] trifluoromethanesulfonate is C[C@H]1CC(OS(=O)(=O)C(F)(F)F)=CCC1(C)C.
What is the InChIKey of [(5S)-4,4,5-trimethylcyclohexen-1-yl] trifluoromethanesulfonate?
The InChIKey is JLSFVEANKTVDGH-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H15F3O3S/c1-7-6-8(4-5-9(7,2)3)16-17(14,15)10(11,12)13/h4,7H,5-6H2,1-3H3/t7-/m0/s1.
What are the key properties of [(5S)-4,4,5-trimethylcyclohexen-1-yl] trifluoromethanesulfonate?
[(5S)-4,4,5-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 [(5S)-4,4,5-trimethylcyclohexen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 142729649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).