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

C11H13F2O8S2- — CID 59623444

IUPAC(1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
SMILESCC12CC3C(OS(=O)(=O)C3C1)C2COC(=O)C(F)(F)SOO[O-]
InChIInChI=1S/C11H14F2O8S2/c1-10-2-5-7(3-10)23(16,17)19-8(5)6(10)4-18-9(14)11(12,13)22-21-20-15/h5-8,15H,2-4H2,1H3/p-1
InChIKeyWDFDZOYNABJWEY-UHFFFAOYSA-M
MW375.35 g/mol
LogP0.14
Rot. Bonds6

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

(1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate (PubChem CID 59623444) has the molecular formula C11H13F2O8S2- and a molecular weight of 375.35 g/mol. Its IUPAC name is (1-methyl-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(1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
PubChem CID59623444
Molecular FormulaC11H13F2O8S2-
Molecular Weight375.35 g/mol
Exact Mass375.00
IUPAC Name(1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
SMILESCC12CC3C(OS(=O)(=O)C3C1)C2COC(=O)C(F)(F)SOO[O-]
InChIInChI=1S/C11H14F2O8S2/c1-10-2-5-7(3-10)23(16,17)19-8(5)6(10)4-18-9(14)11(12,13)22-21-20-15/h5-8,15H,2-4H2,1H3/p-1
InChIKeyWDFDZOYNABJWEY-UHFFFAOYSA-M
XLogP0.14
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 50.14
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-methyl-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

Frequently Asked Questions

What is the IUPAC name of (1-methyl-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 (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) is (1-methyl-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 (1-methyl-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 (1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate is CC12CC3C(OS(=O)(=O)C3C1)C2COC(=O)C(F)(F)SOO[O-].
What is the InChIKey of (1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The InChIKey is WDFDZOYNABJWEY-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14F2O8S2/c1-10-2-5-7(3-10)23(16,17)19-8(5)6(10)4-18-9(14)11(12,13)22-21-20-15/h5-8,15H,2-4H2,1H3/p-1.
What are the key properties of (1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate?
(1-methyl-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 375.35 g/mol, XLogP of 0.14, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-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 59623444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).