(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate

C10H11F2O8S2- — CID 59623124

IUPAC(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
SMILESO=C(OCC1C2CC3C1OS(=O)(=O)C3C2)C(F)(F)SOO[O-]
InChIInChI=1S/C10H12F2O8S2/c11-10(12,21-20-19-14)9(13)17-3-6-4-1-5-7(2-4)22(15,16)18-8(5)6/h4-8,14H,1-3H2/p-1
InChIKeyYWVGPZSVBYDMPE-UHFFFAOYSA-M
MW361.32 g/mol
LogP-0.25
Rot. Bonds6

About (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate

(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate (PubChem CID 59623124) has the molecular formula C10H11F2O8S2- and a molecular weight of 361.32 g/mol. Its IUPAC name is (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate.

Molecular Properties

Compound Name(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
PubChem CID59623124
Molecular FormulaC10H11F2O8S2-
Molecular Weight361.32 g/mol
Exact Mass360.99
IUPAC Name(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
SMILESO=C(OCC1C2CC3C1OS(=O)(=O)C3C2)C(F)(F)SOO[O-]
InChIInChI=1S/C10H12F2O8S2/c11-10(12,21-20-19-14)9(13)17-3-6-4-1-5-7(2-4)22(15,16)18-8(5)6/h4-8,14H,1-3H2/p-1
InChIKeyYWVGPZSVBYDMPE-UHFFFAOYSA-M
XLogP-0.25
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 5-0.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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 (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate with MolForge

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

Launch Full Analysis

Related Compounds

(5,5-Dioxo-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonan-9-yl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 59623089
(5,5-Dioxo-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonan-9-yl)methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 59623090
(5,5-Dioxo-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 59623125
(2-Methyl-5,5-dioxo-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 59623144
(2-Methyl-5,5-dioxo-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 59623145
(9-Methyl-5,5-dioxo-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 59623163
(9-Methyl-5,5-dioxo-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 59623164
(9-Methyl-5,5-dioxo-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 59623180
(9-Methyl-5,5-dioxo-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 59623181
2-(2,2-Difluoro-2-oxidoperoxysulfanylacetyl)oxyethyl 5,5-dioxo-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane-2-carboxylate
CID 59623197
2-[2,2-Difluoro-2-(trioxidanylsulfanyl)acetyl]oxyethyl 5,5-dioxo-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane-2-carboxylate
CID 59623198
(2-Methyl-5,5-dioxo-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 59623258

Frequently Asked Questions

What is the IUPAC name of (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The IUPAC name of (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate (CID 59623124) is (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate.
What is the SMILES notation for (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The canonical SMILES for (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate is O=C(OCC1C2CC3C1OS(=O)(=O)C3C2)C(F)(F)SOO[O-].
What is the InChIKey of (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The InChIKey is YWVGPZSVBYDMPE-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12F2O8S2/c11-10(12,21-20-19-14)9(13)17-3-6-4-1-5-7(2-4)22(15,16)18-8(5)6/h4-8,14H,1-3H2/p-1.
What are the key properties of (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate?
(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate has a molecular weight of 361.32 g/mol, XLogP of -0.25, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate is sourced from PubChem (CID 59623124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).