[(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate

C8H11F3O4S — CID 150642759

IUPAC[(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate
SMILESC[C@@H]1CC(OS(=O)(=O)C(F)(F)F)=C[C@H](C)O1
InChIInChI=1S/C8H11F3O4S/c1-5-3-7(4-6(2)14-5)15-16(12,13)8(9,10)11/h3,5-6H,4H2,1-2H3/t5-,6+/m0/s1
InChIKeyJAGLUFIJRSKTHI-NTSWFWBYSA-N
MW260.23 g/mol
LogP1.93
Rot. Bonds2

About [(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate

[(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate (PubChem CID 150642759) has the molecular formula C8H11F3O4S and a molecular weight of 260.23 g/mol. Its IUPAC name is [(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate
PubChem CID150642759
Molecular FormulaC8H11F3O4S
Molecular Weight260.23 g/mol
Exact Mass260.03
IUPAC Name[(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate
SMILESC[C@@H]1CC(OS(=O)(=O)C(F)(F)F)=C[C@H](C)O1
InChIInChI=1S/C8H11F3O4S/c1-5-3-7(4-6(2)14-5)15-16(12,13)8(9,10)11/h3,5-6H,4H2,1-2H3/t5-,6+/m0/s1
InChIKeyJAGLUFIJRSKTHI-NTSWFWBYSA-N
XLogP1.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.23
LogP ≤ 51.93
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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Related Compounds

8-oxabicyclo[3.2.1]oct-2-en-3-yl trifluoromethanesulfonate
CID 150600515
cyclopropen-1-yl trifluoromethanesulfonate
CID 89361921
(1-deuterio-6-methyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate
CID 175991211
[(5R)-5-methyl-3-oxocyclohexen-1-yl] trifluoromethanesulfonate
CID 129395982
[(3R)-3-methylcyclohexen-1-yl] trifluoromethanesulfonate
CID 134863427
[(2S,4R)-2,4-dimethyl-3,4-dihydro-2H-pyran-6-yl] trifluoromethanesulfonate
CID 134888410
(2-methyl-4H-1,3-dioxin-5-yl) trifluoromethanesulfonate
CID 141375955
[(3aS,6aS)-1,3a,4,5,6,6a-hexahydropentalen-2-yl] trifluoromethanesulfonate
CID 129064247
ethyl (1S,5S,6R)-3-(trifluoromethylsulfonyloxy)bicyclo[3.1.0]hex-2-ene-6-carboxylate
CID 86692389
[(5S)-4,4,5-trimethylcyclohexen-1-yl] trifluoromethanesulfonate
CID 142729649
(6-tert-butyl-1,2,3,6-tetrahydropyridin-4-yl) trifluoromethanesulfonate
CID 87513638
[(3'aR,6'aS)-spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-yl] trifluoromethanesulfonate
CID 155087969

Frequently Asked Questions

What is the IUPAC name of [(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate?
The IUPAC name of [(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate (CID 150642759) is [(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate is C[C@@H]1CC(OS(=O)(=O)C(F)(F)F)=C[C@H](C)O1.
What is the InChIKey of [(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate?
The InChIKey is JAGLUFIJRSKTHI-NTSWFWBYSA-N. The full InChI is InChI=1S/C8H11F3O4S/c1-5-3-7(4-6(2)14-5)15-16(12,13)8(9,10)11/h3,5-6H,4H2,1-2H3/t5-,6+/m0/s1.
What are the key properties of [(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate?
[(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate has a molecular weight of 260.23 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 150642759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).