ethyl 5-(trifluoromethylsulfonyloxy)-3-(trifluoromethylsulfonyloxymethyl)-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate

C11H12F6O10S2 — CID 134831447

IUPACethyl 5-(trifluoromethylsulfonyloxy)-3-(trifluoromethylsulfonyloxymethyl)-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCCOC(=O)C12CC(OS(=O)(=O)C(F)(F)F)C(O1)C(COS(=O)(=O)C(F)(F)F)O2
InChIInChI=1S/C11H12F6O10S2/c1-2-23-8(18)9-3-5(27-29(21,22)11(15,16)17)7(26-9)6(25-9)4-24-28(19,20)10(12,13)14/h5-7H,2-4H2,1H3
InChIKeyCNOYTRBOQUMZHA-UHFFFAOYSA-N
MW482.33 g/mol
LogP0.53
Rot. Bonds7

About ethyl 5-(trifluoromethylsulfonyloxy)-3-(trifluoromethylsulfonyloxymethyl)-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate

ethyl 5-(trifluoromethylsulfonyloxy)-3-(trifluoromethylsulfonyloxymethyl)-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 134831447) has the molecular formula C11H12F6O10S2 and a molecular weight of 482.33 g/mol. Its IUPAC name is ethyl 5-(trifluoromethylsulfonyloxy)-3-(trifluoromethylsulfonyloxymethyl)-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-(trifluoromethylsulfonyloxy)-3-(trifluoromethylsulfonyloxymethyl)-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID134831447
Molecular FormulaC11H12F6O10S2
Molecular Weight482.33 g/mol
Exact Mass481.98
IUPAC Nameethyl 5-(trifluoromethylsulfonyloxy)-3-(trifluoromethylsulfonyloxymethyl)-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCCOC(=O)C12CC(OS(=O)(=O)C(F)(F)F)C(O1)C(COS(=O)(=O)C(F)(F)F)O2
InChIInChI=1S/C11H12F6O10S2/c1-2-23-8(18)9-3-5(27-29(21,22)11(15,16)17)7(26-9)6(25-9)4-24-28(19,20)10(12,13)14/h5-7H,2-4H2,1H3
InChIKeyCNOYTRBOQUMZHA-UHFFFAOYSA-N
XLogP0.53
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.33
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze ethyl 5-(trifluoromethylsulfonyloxy)-3-(trifluoromethylsulfonyloxymethyl)-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate with MolForge

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Related Compounds

[(3aR,4R,7S,7aS)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate
CID 14654075
methyl (2R)-2-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethylsulfonyloxy)acetate
CID 14057500
[(3aR,4R,7R,7aS)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate
CID 14654074
methyl (2S)-2-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethylsulfonyloxy)acetate
CID 59624029
[(4R,4aS,7S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate
CID 10550045
[(4R,4aS,7R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate
CID 10669788
methyl (4R,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(trifluoromethylsulfonyloxy)methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 10788344
methyl (3aS,4R,6R,6aS)-2,2-dimethyl-6-(trifluoromethylsulfonyloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylate
CID 10808742
[(3aR,4R,7S,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate
CID 21730050
[(3aR,4R,7R,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate
CID 21730051
methyl (4aR,6S,7R,7aS)-2,2-dimethyl-7-(trifluoromethylsulfonyloxy)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine-6-carboxylate
CID 101253088
[(3aR,4R,7S,7aS)-2-(deuteriomethyl)-4-[(4S)-2-(deuteriomethyl)-2-methyl-1,3-dioxolan-4-yl]-2-methyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate
CID 57072286

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(trifluoromethylsulfonyloxy)-3-(trifluoromethylsulfonyloxymethyl)-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of ethyl 5-(trifluoromethylsulfonyloxy)-3-(trifluoromethylsulfonyloxymethyl)-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate (CID 134831447) is ethyl 5-(trifluoromethylsulfonyloxy)-3-(trifluoromethylsulfonyloxymethyl)-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for ethyl 5-(trifluoromethylsulfonyloxy)-3-(trifluoromethylsulfonyloxymethyl)-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for ethyl 5-(trifluoromethylsulfonyloxy)-3-(trifluoromethylsulfonyloxymethyl)-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate is CCOC(=O)C12CC(OS(=O)(=O)C(F)(F)F)C(O1)C(COS(=O)(=O)C(F)(F)F)O2.
What is the InChIKey of ethyl 5-(trifluoromethylsulfonyloxy)-3-(trifluoromethylsulfonyloxymethyl)-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is CNOYTRBOQUMZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F6O10S2/c1-2-23-8(18)9-3-5(27-29(21,22)11(15,16)17)7(26-9)6(25-9)4-24-28(19,20)10(12,13)14/h5-7H,2-4H2,1H3.
What are the key properties of ethyl 5-(trifluoromethylsulfonyloxy)-3-(trifluoromethylsulfonyloxymethyl)-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate?
ethyl 5-(trifluoromethylsulfonyloxy)-3-(trifluoromethylsulfonyloxymethyl)-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 482.33 g/mol, XLogP of 0.53, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(trifluoromethylsulfonyloxy)-3-(trifluoromethylsulfonyloxymethyl)-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 134831447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).