(2,6,6-trimethylcyclohexen-1-yl) trifluoromethanesulfonate

C10H15F3O3S — CID 11043899

IUPAC(2,6,6-trimethylcyclohexen-1-yl) trifluoromethanesulfonate
SMILESCC1=C(OS(=O)(=O)C(F)(F)F)C(C)(C)CCC1
InChIInChI=1S/C10H15F3O3S/c1-7-5-4-6-9(2,3)8(7)16-17(14,15)10(11,12)13/h4-6H2,1-3H3
InChIKeyHXVMXLNGRABGCY-UHFFFAOYSA-N
MW272.29 g/mol
LogP3.34
Rot. Bonds2

About (2,6,6-trimethylcyclohexen-1-yl) trifluoromethanesulfonate

(2,6,6-trimethylcyclohexen-1-yl) trifluoromethanesulfonate (PubChem CID 11043899) has the molecular formula C10H15F3O3S and a molecular weight of 272.29 g/mol. Its IUPAC name is (2,6,6-trimethylcyclohexen-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2,6,6-trimethylcyclohexen-1-yl) trifluoromethanesulfonate
PubChem CID11043899
Molecular FormulaC10H15F3O3S
Molecular Weight272.29 g/mol
Exact Mass272.07
IUPAC Name(2,6,6-trimethylcyclohexen-1-yl) trifluoromethanesulfonate
SMILESCC1=C(OS(=O)(=O)C(F)(F)F)C(C)(C)CCC1
InChIInChI=1S/C10H15F3O3S/c1-7-5-4-6-9(2,3)8(7)16-17(14,15)10(11,12)13/h4-6H2,1-3H3
InChIKeyHXVMXLNGRABGCY-UHFFFAOYSA-N
XLogP3.34
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 ≤ 53.34
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

(2-methyl-3-oxocyclohepten-1-yl) trifluoromethanesulfonate
CID 11459956
[3,5-bis(1-methylcyclopropyl)phenyl] trifluoromethanesulfonate
CID 543872
(3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl) trifluoromethanesulfonate
CID 59390119
(2,5-dimethyl-5-phenylcyclohexen-1-yl) trifluoromethanesulfonate
CID 143524122
(2-methylsulfanylcyclohexen-1-yl) trifluoromethanesulfonate
CID 101172554
[(4S,5S)-4-[(1R,2R,3S,6S)-3-hydroxy-2,6-bis(hydroxymethyl)-2-methylcyclohexyl]-6,6,8-trimethyl-1,3-dioxaspiro[4.5]dec-7-en-7-yl] trifluoromethanesulfonate
CID 175687071
5,5-dimethyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1,3-dicarboxylic acid
CID 91184670
(8-ethyl-2-methyl-3-oxo-6,7-dihydro-5H-pyrrolizin-1-yl) trifluoromethanesulfonate
CID 58610516
(7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl) trifluoromethanesulfonate
CID 86674768
ethyl 2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate
CID 2779887
(7-prop-1-en-2-ylspiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl) trifluoromethanesulfonate
CID 144594148
(7-methyl-2,3-dihydro-1H-inden-4-yl) trifluoromethanesulfonate
CID 88936828

Frequently Asked Questions

What is the IUPAC name of (2,6,6-trimethylcyclohexen-1-yl) trifluoromethanesulfonate?
The IUPAC name of (2,6,6-trimethylcyclohexen-1-yl) trifluoromethanesulfonate (CID 11043899) is (2,6,6-trimethylcyclohexen-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2,6,6-trimethylcyclohexen-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (2,6,6-trimethylcyclohexen-1-yl) trifluoromethanesulfonate is CC1=C(OS(=O)(=O)C(F)(F)F)C(C)(C)CCC1.
What is the InChIKey of (2,6,6-trimethylcyclohexen-1-yl) trifluoromethanesulfonate?
The InChIKey is HXVMXLNGRABGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O3S/c1-7-5-4-6-9(2,3)8(7)16-17(14,15)10(11,12)13/h4-6H2,1-3H3.
What are the key properties of (2,6,6-trimethylcyclohexen-1-yl) trifluoromethanesulfonate?
(2,6,6-trimethylcyclohexen-1-yl) trifluoromethanesulfonate has a molecular weight of 272.29 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6,6-trimethylcyclohexen-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 11043899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).