ethyl 3-oxooxane-4-carboxylate;ethyl 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-4-carboxylate;trifluoromethylsulfonyl trifluoromethanesulfonate

C19H23F9O15S3 — CID 157300950

IUPACethyl 3-oxooxane-4-carboxylate;ethyl 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-4-carboxylate;trifluoromethylsulfonyl trifluoromethanesulfonate
SMILESCCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)COCC1.CCOC(=O)C1CCOCC1=O.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H11F3O6S.C8H12O4.C2F6O5S2/c1-2-17-8(13)6-3-4-16-5-7(6)18-19(14,15)9(10,11)12;1-2-12-8(10)6-3-4-11-5-7(6)9;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h2-5H2,1H3;6H,2-5H2,1H3;
InChIKeyBBWVHFQAFVUDCN-UHFFFAOYSA-N
MW758.56 g/mol
LogP1.95
Rot. Bonds8

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

ethyl 3-oxooxane-4-carboxylate;ethyl 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-4-carboxylate;trifluoromethylsulfonyl trifluoromethanesulfonate (PubChem CID 157300950) has the molecular formula C19H23F9O15S3 and a molecular weight of 758.56 g/mol. Its IUPAC name is ethyl 3-oxooxane-4-carboxylate;ethyl 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-4-carboxylate;trifluoromethylsulfonyl trifluoromethanesulfonate.

Molecular Properties

Compound Nameethyl 3-oxooxane-4-carboxylate;ethyl 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-4-carboxylate;trifluoromethylsulfonyl trifluoromethanesulfonate
PubChem CID157300950
Molecular FormulaC19H23F9O15S3
Molecular Weight758.56 g/mol
Exact Mass758.01
IUPAC Nameethyl 3-oxooxane-4-carboxylate;ethyl 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-4-carboxylate;trifluoromethylsulfonyl trifluoromethanesulfonate
SMILESCCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)COCC1.CCOC(=O)C1CCOCC1=O.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H11F3O6S.C8H12O4.C2F6O5S2/c1-2-17-8(13)6-3-4-16-5-7(6)18-19(14,15)9(10,11)12;1-2-12-8(10)6-3-4-11-5-7(6)9;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h2-5H2,1H3;6H,2-5H2,1H3;
InChIKeyBBWVHFQAFVUDCN-UHFFFAOYSA-N
XLogP1.95
TPSA209.01 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.56
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 3-oxooxane-4-carboxylate;ethyl 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-4-carboxylate;trifluoromethylsulfonyl trifluoromethanesulfonate?
The IUPAC name of ethyl 3-oxooxane-4-carboxylate;ethyl 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-4-carboxylate;trifluoromethylsulfonyl trifluoromethanesulfonate (CID 157300950) is ethyl 3-oxooxane-4-carboxylate;ethyl 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-4-carboxylate;trifluoromethylsulfonyl trifluoromethanesulfonate.
What is the SMILES notation for ethyl 3-oxooxane-4-carboxylate;ethyl 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-4-carboxylate;trifluoromethylsulfonyl trifluoromethanesulfonate?
The canonical SMILES for ethyl 3-oxooxane-4-carboxylate;ethyl 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-4-carboxylate;trifluoromethylsulfonyl trifluoromethanesulfonate is CCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)COCC1.CCOC(=O)C1CCOCC1=O.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of ethyl 3-oxooxane-4-carboxylate;ethyl 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-4-carboxylate;trifluoromethylsulfonyl trifluoromethanesulfonate?
The InChIKey is BBWVHFQAFVUDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3O6S.C8H12O4.C2F6O5S2/c1-2-17-8(13)6-3-4-16-5-7(6)18-19(14,15)9(10,11)12;1-2-12-8(10)6-3-4-11-5-7(6)9;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h2-5H2,1H3;6H,2-5H2,1H3;.
What are the key properties of ethyl 3-oxooxane-4-carboxylate;ethyl 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-4-carboxylate;trifluoromethylsulfonyl trifluoromethanesulfonate?
ethyl 3-oxooxane-4-carboxylate;ethyl 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-4-carboxylate;trifluoromethylsulfonyl trifluoromethanesulfonate has a molecular weight of 758.56 g/mol, XLogP of 1.95, 8 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxooxane-4-carboxylate;ethyl 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-4-carboxylate;trifluoromethylsulfonyl trifluoromethanesulfonate is sourced from PubChem (CID 157300950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).