ethyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate

C9H11F3O6S — CID 87491665

IUPACethyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate
SMILESCCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CCOC1
InChIInChI=1S/C9H11F3O6S/c1-2-17-8(13)6-5-16-4-3-7(6)18-19(14,15)9(10,11)12/h2-5H2,1H3
InChIKeyDNNBEXBZGWNMFL-UHFFFAOYSA-N
MW304.24 g/mol
LogP1.09
Rot. Bonds4

About ethyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate

ethyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate (PubChem CID 87491665) has the molecular formula C9H11F3O6S and a molecular weight of 304.24 g/mol. Its IUPAC name is ethyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate
PubChem CID87491665
Molecular FormulaC9H11F3O6S
Molecular Weight304.24 g/mol
Exact Mass304.02
IUPAC Nameethyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate
SMILESCCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CCOC1
InChIInChI=1S/C9H11F3O6S/c1-2-17-8(13)6-5-16-4-3-7(6)18-19(14,15)9(10,11)12/h2-5H2,1H3
InChIKeyDNNBEXBZGWNMFL-UHFFFAOYSA-N
XLogP1.09
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.24
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate?
The IUPAC name of ethyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate (CID 87491665) is ethyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate.
What is the SMILES notation for ethyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate?
The canonical SMILES for ethyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate is CCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CCOC1.
What is the InChIKey of ethyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate?
The InChIKey is DNNBEXBZGWNMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3O6S/c1-2-17-8(13)6-5-16-4-3-7(6)18-19(14,15)9(10,11)12/h2-5H2,1H3.
What are the key properties of ethyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate?
ethyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate has a molecular weight of 304.24 g/mol, XLogP of 1.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate is sourced from PubChem (CID 87491665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).