2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxyethyl 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-carboxylate

C12H13F2O10S2- — CID 59623197

IUPAC2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxyethyl 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-carboxylate
SMILESO=C(OCCOC(=O)C(F)(F)SOO[O-])C1C2CC3C1OS(=O)(=O)C3C2
InChIInChI=1S/C12H14F2O10S2/c13-12(14,25-24-23-17)11(16)21-2-1-20-10(15)8-5-3-6-7(4-5)26(18,19)22-9(6)8/h5-9,17H,1-4H2/p-1
InChIKeyXCBBPDSBOFAFKQ-UHFFFAOYSA-M
MW419.36 g/mol
LogP-0.71
Rot. Bonds8

About 2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxyethyl 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-carboxylate

2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxyethyl 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-carboxylate (PubChem CID 59623197) has the molecular formula C12H13F2O10S2- and a molecular weight of 419.36 g/mol. Its IUPAC name is 2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxyethyl 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-carboxylate.

Molecular Properties

Compound Name2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxyethyl 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-carboxylate
PubChem CID59623197
Molecular FormulaC12H13F2O10S2-
Molecular Weight419.36 g/mol
Exact Mass418.99
IUPAC Name2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxyethyl 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-carboxylate
SMILESO=C(OCCOC(=O)C(F)(F)SOO[O-])C1C2CC3C1OS(=O)(=O)C3C2
InChIInChI=1S/C12H14F2O10S2/c13-12(14,25-24-23-17)11(16)21-2-1-20-10(15)8-5-3-6-7(4-5)26(18,19)22-9(6)8/h5-9,17H,1-4H2/p-1
InChIKeyXCBBPDSBOFAFKQ-UHFFFAOYSA-M
XLogP-0.71
TPSA137.49 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.36
LogP ≤ 5-0.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxyethyl 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-carboxylate?
The IUPAC name of 2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxyethyl 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-carboxylate (CID 59623197) is 2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxyethyl 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-carboxylate.
What is the SMILES notation for 2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxyethyl 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-carboxylate?
The canonical SMILES for 2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxyethyl 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-carboxylate is O=C(OCCOC(=O)C(F)(F)SOO[O-])C1C2CC3C1OS(=O)(=O)C3C2.
What is the InChIKey of 2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxyethyl 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-carboxylate?
The InChIKey is XCBBPDSBOFAFKQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14F2O10S2/c13-12(14,25-24-23-17)11(16)21-2-1-20-10(15)8-5-3-6-7(4-5)26(18,19)22-9(6)8/h5-9,17H,1-4H2/p-1.
What are the key properties of 2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxyethyl 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-carboxylate?
2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxyethyl 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-carboxylate has a molecular weight of 419.36 g/mol, XLogP of -0.71, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxyethyl 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-carboxylate is sourced from PubChem (CID 59623197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).