(1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate

C13H17F2O8S2- — CID 59623186

IUPAC(1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate
SMILESCC1C2C3CC1(C)C(C)(OC(=O)C(F)(F)SOO[O-])C2(C)OS3(=O)=O
InChIInChI=1S/C13H18F2O8S2/c1-6-8-7-5-10(6,2)12(4,11(8,3)21-25(7,18)19)20-9(16)13(14,15)24-23-22-17/h6-8,17H,5H2,1-4H3/p-1
InChIKeyWGFRQWOSMGTVLI-UHFFFAOYSA-M
MW403.40 g/mol
LogP0.92
Rot. Bonds5

About (1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate

(1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate (PubChem CID 59623186) has the molecular formula C13H17F2O8S2- and a molecular weight of 403.40 g/mol. Its IUPAC name is (1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate.

Molecular Properties

Compound Name(1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate
PubChem CID59623186
Molecular FormulaC13H17F2O8S2-
Molecular Weight403.40 g/mol
Exact Mass403.03
IUPAC Name(1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate
SMILESCC1C2C3CC1(C)C(C)(OC(=O)C(F)(F)SOO[O-])C2(C)OS3(=O)=O
InChIInChI=1S/C13H18F2O8S2/c1-6-8-7-5-10(6,2)12(4,11(8,3)21-25(7,18)19)20-9(16)13(14,15)24-23-22-17/h6-8,17H,5H2,1-4H3/p-1
InChIKeyWGFRQWOSMGTVLI-UHFFFAOYSA-M
XLogP0.92
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 50.92
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 (1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 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

(1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 59623187
(1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-prop-2-enoylsulfanylacetate
CID 88591482
(1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 59623349
(1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 59623444
(4-methyloxolan-3-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 59349960
(2,2-difluoro-2-oxidoperoxysulfanylethyl) 3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 59623272
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
[2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 59814241
[2-(1-butylcyclohexyl)oxy-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 59814163
sodium [4-(hydroxymethyl)cyclohexyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 58870543
sodium 8-hydroxyoctyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 58870513
disodium;2,2-difluoro-2-oxidoperoxysulfanylacetic acid;methyl 2,2-difluoro-2-fluoroperoxysulfanylacetate;(4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 160708754

Frequently Asked Questions

What is the IUPAC name of (1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The IUPAC name of (1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate (CID 59623186) is (1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate.
What is the SMILES notation for (1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The canonical SMILES for (1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate is CC1C2C3CC1(C)C(C)(OC(=O)C(F)(F)SOO[O-])C2(C)OS3(=O)=O.
What is the InChIKey of (1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The InChIKey is WGFRQWOSMGTVLI-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H18F2O8S2/c1-6-8-7-5-10(6,2)12(4,11(8,3)21-25(7,18)19)20-9(16)13(14,15)24-23-22-17/h6-8,17H,5H2,1-4H3/p-1.
What are the key properties of (1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate?
(1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate has a molecular weight of 403.40 g/mol, XLogP of 0.92, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate is sourced from PubChem (CID 59623186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).