2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxyethyl 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate

C11H11F2O11S2- — CID 59623286

IUPAC2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxyethyl 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESO=C(OCCOC(=O)C(F)(F)SOO[O-])C1C2CC3OS(=O)(=O)C1C3O2
InChIInChI=1S/C11H12F2O11S2/c12-11(13,25-24-23-16)10(15)20-2-1-19-9(14)6-4-3-5-7(21-4)8(6)26(17,18)22-5/h4-8,16H,1-3H2/p-1
InChIKeyOGIUYYGGKGKONM-UHFFFAOYSA-M
MW421.33 g/mol
LogP-1.58
Rot. Bonds8

About 2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxyethyl 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate

2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxyethyl 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 59623286) has the molecular formula C11H11F2O11S2- and a molecular weight of 421.33 g/mol. Its IUPAC name is 2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxyethyl 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxyethyl 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID59623286
Molecular FormulaC11H11F2O11S2-
Molecular Weight421.33 g/mol
Exact Mass420.97
IUPAC Name2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxyethyl 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESO=C(OCCOC(=O)C(F)(F)SOO[O-])C1C2CC3OS(=O)(=O)C1C3O2
InChIInChI=1S/C11H12F2O11S2/c12-11(13,25-24-23-16)10(15)20-2-1-19-9(14)6-4-3-5-7(21-4)8(6)26(17,18)22-5/h4-8,16H,1-3H2/p-1
InChIKeyOGIUYYGGKGKONM-UHFFFAOYSA-M
XLogP-1.58
TPSA146.72 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.33
LogP ≤ 5-1.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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'}

Analyze 2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxyethyl 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxyethyl 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of 2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxyethyl 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 59623286) is 2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxyethyl 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for 2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxyethyl 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for 2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxyethyl 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate is O=C(OCCOC(=O)C(F)(F)SOO[O-])C1C2CC3OS(=O)(=O)C1C3O2.
What is the InChIKey of 2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxyethyl 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is OGIUYYGGKGKONM-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H12F2O11S2/c12-11(13,25-24-23-16)10(15)20-2-1-19-9(14)6-4-3-5-7(21-4)8(6)26(17,18)22-5/h4-8,16H,1-3H2/p-1.
What are the key properties of 2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxyethyl 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate?
2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxyethyl 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 421.33 g/mol, XLogP of -1.58, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxyethyl 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 59623286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).