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

C8H11F3O4S — CID 134888410

IUPAC[(2S,4R)-2,4-dimethyl-3,4-dihydro-2H-pyran-6-yl] trifluoromethanesulfonate
SMILESC[C@H]1C=C(OS(=O)(=O)C(F)(F)F)O[C@@H](C)C1
InChIInChI=1S/C8H11F3O4S/c1-5-3-6(2)14-7(4-5)15-16(12,13)8(9,10)11/h4-6H,3H2,1-2H3/t5-,6+/m1/s1
InChIKeyNLIATVZTOVRDLE-RITPCOANSA-N
MW260.23 g/mol
LogP2.14
Rot. Bonds2

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

[(2S,4R)-2,4-dimethyl-3,4-dihydro-2H-pyran-6-yl] trifluoromethanesulfonate (PubChem CID 134888410) has the molecular formula C8H11F3O4S and a molecular weight of 260.23 g/mol. Its IUPAC name is [(2S,4R)-2,4-dimethyl-3,4-dihydro-2H-pyran-6-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2S,4R)-2,4-dimethyl-3,4-dihydro-2H-pyran-6-yl] trifluoromethanesulfonate
PubChem CID134888410
Molecular FormulaC8H11F3O4S
Molecular Weight260.23 g/mol
Exact Mass260.03
IUPAC Name[(2S,4R)-2,4-dimethyl-3,4-dihydro-2H-pyran-6-yl] trifluoromethanesulfonate
SMILESC[C@H]1C=C(OS(=O)(=O)C(F)(F)F)O[C@@H](C)C1
InChIInChI=1S/C8H11F3O4S/c1-5-3-6(2)14-7(4-5)15-16(12,13)8(9,10)11/h4-6H,3H2,1-2H3/t5-,6+/m1/s1
InChIKeyNLIATVZTOVRDLE-RITPCOANSA-N
XLogP2.14
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 ≤ 52.14
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

[(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate
CID 150642759
[(3R)-3-methylcyclohexen-1-yl] trifluoromethanesulfonate
CID 134863427
[(1S,4R)-2-bicyclo[2.2.1]hept-2-enyl] trifluoromethanesulfonate
CID 11021064
(2-methyl-2,3-dihydro-1-benzofuran-4-yl) trifluoromethanesulfonate
CID 87222818
(2-methyl-4H-1,3-dioxin-5-yl) trifluoromethanesulfonate
CID 141375955
cyclopropen-1-yl trifluoromethanesulfonate
CID 89361921
[(3R)-3-methyl-6-propan-2-ylcyclohepta-1,6-dien-1-yl] trifluoromethanesulfonate
CID 53349465
[3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 19421193
(1-deuterio-6-methyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate
CID 175991211
[(5R)-5-methyl-3-oxocyclohexen-1-yl] trifluoromethanesulfonate
CID 129395982
ethyl (1S,5S,6R)-3-(trifluoromethylsulfonyloxy)bicyclo[3.1.0]hex-2-ene-6-carboxylate
CID 86692389
7-fluoro-2-methyl-2,3-dihydro-1-benzofuran-4-ol;(7-fluoro-2-methyl-2,3-dihydro-1-benzofuran-4-yl) trifluoromethanesulfonate
CID 159850239

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2,4-dimethyl-3,4-dihydro-2H-pyran-6-yl] trifluoromethanesulfonate?
The IUPAC name of [(2S,4R)-2,4-dimethyl-3,4-dihydro-2H-pyran-6-yl] trifluoromethanesulfonate (CID 134888410) is [(2S,4R)-2,4-dimethyl-3,4-dihydro-2H-pyran-6-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(2S,4R)-2,4-dimethyl-3,4-dihydro-2H-pyran-6-yl] trifluoromethanesulfonate?
The canonical SMILES for [(2S,4R)-2,4-dimethyl-3,4-dihydro-2H-pyran-6-yl] trifluoromethanesulfonate is C[C@H]1C=C(OS(=O)(=O)C(F)(F)F)O[C@@H](C)C1.
What is the InChIKey of [(2S,4R)-2,4-dimethyl-3,4-dihydro-2H-pyran-6-yl] trifluoromethanesulfonate?
The InChIKey is NLIATVZTOVRDLE-RITPCOANSA-N. The full InChI is InChI=1S/C8H11F3O4S/c1-5-3-6(2)14-7(4-5)15-16(12,13)8(9,10)11/h4-6H,3H2,1-2H3/t5-,6+/m1/s1.
What are the key properties of [(2S,4R)-2,4-dimethyl-3,4-dihydro-2H-pyran-6-yl] trifluoromethanesulfonate?
[(2S,4R)-2,4-dimethyl-3,4-dihydro-2H-pyran-6-yl] trifluoromethanesulfonate has a molecular weight of 260.23 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-2,4-dimethyl-3,4-dihydro-2H-pyran-6-yl] trifluoromethanesulfonate is sourced from PubChem (CID 134888410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).