[(3R)-3-methylcyclohexen-1-yl] trifluoromethanesulfonate

C8H11F3O3S — CID 134863427

IUPAC[(3R)-3-methylcyclohexen-1-yl] trifluoromethanesulfonate
SMILESC[C@H]1C=C(OS(=O)(=O)C(F)(F)F)CCC1
InChIInChI=1S/C8H11F3O3S/c1-6-3-2-4-7(5-6)14-15(12,13)8(9,10)11/h5-6H,2-4H2,1H3/t6-/m1/s1
InChIKeyUQMWJYFPFGXNAW-ZCFIWIBFSA-N
MW244.23 g/mol
LogP2.56
Rot. Bonds2

About [(3R)-3-methylcyclohexen-1-yl] trifluoromethanesulfonate

[(3R)-3-methylcyclohexen-1-yl] trifluoromethanesulfonate (PubChem CID 134863427) has the molecular formula C8H11F3O3S and a molecular weight of 244.23 g/mol. Its IUPAC name is [(3R)-3-methylcyclohexen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3R)-3-methylcyclohexen-1-yl] trifluoromethanesulfonate
PubChem CID134863427
Molecular FormulaC8H11F3O3S
Molecular Weight244.23 g/mol
Exact Mass244.04
IUPAC Name[(3R)-3-methylcyclohexen-1-yl] trifluoromethanesulfonate
SMILESC[C@H]1C=C(OS(=O)(=O)C(F)(F)F)CCC1
InChIInChI=1S/C8H11F3O3S/c1-6-3-2-4-7(5-6)14-15(12,13)8(9,10)11/h5-6H,2-4H2,1H3/t6-/m1/s1
InChIKeyUQMWJYFPFGXNAW-ZCFIWIBFSA-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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Related Compounds

[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate
CID 122525569
(1-deuterio-6-methyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate
CID 175991211
(5-methyl(213C)cyclohepten-1-yl) trifluoromethanesulfonate
CID 11807395
[(5S)-5-methyl(113C)cyclohepten-1-yl] trifluoromethanesulfonate
CID 10912224
[(3R)-3-methyl-6-propan-2-ylcyclohepta-1,6-dien-1-yl] trifluoromethanesulfonate
CID 53349465
cyclopropen-1-yl trifluoromethanesulfonate
CID 89361921
(6-tert-butyl-1,2,3,6-tetrahydropyridin-4-yl) trifluoromethanesulfonate
CID 87513638
[(3S)-3-(4-methoxyphenyl)cyclopenten-1-yl] trifluoromethanesulfonate
CID 156780570
1,2,3,4-tetrahydropyridin-5-yl trifluoromethanesulfonate
CID 89361767
[(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate
CID 150642759
[(3aS,6aS)-1,3a,4,5,6,6a-hexahydropentalen-2-yl] trifluoromethanesulfonate
CID 129064247
(4-methylsulfonylcyclohexen-1-yl) trifluoromethanesulfonate
CID 86611437

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-methylcyclohexen-1-yl] trifluoromethanesulfonate?
The IUPAC name of [(3R)-3-methylcyclohexen-1-yl] trifluoromethanesulfonate (CID 134863427) is [(3R)-3-methylcyclohexen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3R)-3-methylcyclohexen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3R)-3-methylcyclohexen-1-yl] trifluoromethanesulfonate is C[C@H]1C=C(OS(=O)(=O)C(F)(F)F)CCC1.
What is the InChIKey of [(3R)-3-methylcyclohexen-1-yl] trifluoromethanesulfonate?
The InChIKey is UQMWJYFPFGXNAW-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H11F3O3S/c1-6-3-2-4-7(5-6)14-15(12,13)8(9,10)11/h5-6H,2-4H2,1H3/t6-/m1/s1.
What are the key properties of [(3R)-3-methylcyclohexen-1-yl] trifluoromethanesulfonate?
[(3R)-3-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 [(3R)-3-methylcyclohexen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 134863427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).