(2-methyl-4H-1,3-dioxin-5-yl) trifluoromethanesulfonate

C6H7F3O5S — CID 141375955

IUPAC(2-methyl-4H-1,3-dioxin-5-yl) trifluoromethanesulfonate
SMILESCC1OC=C(OS(=O)(=O)C(F)(F)F)CO1
InChIInChI=1S/C6H7F3O5S/c1-4-12-2-5(3-13-4)14-15(10,11)6(7,8)9/h2,4H,3H2,1H3
InChIKeyFINKTFWHUSVLRR-UHFFFAOYSA-N
MW248.18 g/mol
LogP1.09
Rot. Bonds2

About (2-methyl-4H-1,3-dioxin-5-yl) trifluoromethanesulfonate

(2-methyl-4H-1,3-dioxin-5-yl) trifluoromethanesulfonate (PubChem CID 141375955) has the molecular formula C6H7F3O5S and a molecular weight of 248.18 g/mol. Its IUPAC name is (2-methyl-4H-1,3-dioxin-5-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-methyl-4H-1,3-dioxin-5-yl) trifluoromethanesulfonate
PubChem CID141375955
Molecular FormulaC6H7F3O5S
Molecular Weight248.18 g/mol
Exact Mass248.00
IUPAC Name(2-methyl-4H-1,3-dioxin-5-yl) trifluoromethanesulfonate
SMILESCC1OC=C(OS(=O)(=O)C(F)(F)F)CO1
InChIInChI=1S/C6H7F3O5S/c1-4-12-2-5(3-13-4)14-15(10,11)6(7,8)9/h2,4H,3H2,1H3
InChIKeyFINKTFWHUSVLRR-UHFFFAOYSA-N
XLogP1.09
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.18
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

cyclopropen-1-yl trifluoromethanesulfonate
CID 89361921
[(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate
CID 150642759
[(5R)-5-methyl-3-oxocyclohexen-1-yl] trifluoromethanesulfonate
CID 129395982
[(3R)-3-methylcyclohexen-1-yl] trifluoromethanesulfonate
CID 134863427
[(5S)-5-methyl(113C)cyclohepten-1-yl] trifluoromethanesulfonate
CID 10912224
(5-methyl(213C)cyclohepten-1-yl) trifluoromethanesulfonate
CID 11807395
[(3aS,6aS)-1,3a,4,5,6,6a-hexahydropentalen-2-yl] trifluoromethanesulfonate
CID 129064247
[(5S)-4,4,5-trimethylcyclohexen-1-yl] trifluoromethanesulfonate
CID 142729649
(1-deuterio-6-methyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate
CID 175991211
[(2S,4R)-2,4-dimethyl-3,4-dihydro-2H-pyran-6-yl] trifluoromethanesulfonate
CID 134888410
ethyl 2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate
CID 176996413
(4-methylsulfonylcyclohexen-1-yl) trifluoromethanesulfonate
CID 86611437

Frequently Asked Questions

What is the IUPAC name of (2-methyl-4H-1,3-dioxin-5-yl) trifluoromethanesulfonate?
The IUPAC name of (2-methyl-4H-1,3-dioxin-5-yl) trifluoromethanesulfonate (CID 141375955) is (2-methyl-4H-1,3-dioxin-5-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2-methyl-4H-1,3-dioxin-5-yl) trifluoromethanesulfonate?
The canonical SMILES for (2-methyl-4H-1,3-dioxin-5-yl) trifluoromethanesulfonate is CC1OC=C(OS(=O)(=O)C(F)(F)F)CO1.
What is the InChIKey of (2-methyl-4H-1,3-dioxin-5-yl) trifluoromethanesulfonate?
The InChIKey is FINKTFWHUSVLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3O5S/c1-4-12-2-5(3-13-4)14-15(10,11)6(7,8)9/h2,4H,3H2,1H3.
What are the key properties of (2-methyl-4H-1,3-dioxin-5-yl) trifluoromethanesulfonate?
(2-methyl-4H-1,3-dioxin-5-yl) trifluoromethanesulfonate has a molecular weight of 248.18 g/mol, XLogP of 1.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4H-1,3-dioxin-5-yl) trifluoromethanesulfonate is sourced from PubChem (CID 141375955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).