(2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate

C10H11F2O8S2- — CID 59623258

IUPAC(2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate
SMILESCC1C2CC3C1OS(=O)(=O)C3C2OC(=O)C(F)(F)SOO[O-]
InChIInChI=1S/C10H12F2O8S2/c1-3-4-2-5-6(3)18-22(15,16)8(5)7(4)17-9(13)10(11,12)21-20-19-14/h3-8,14H,2H2,1H3/p-1
InChIKeyDGXUKUTUOAWLLT-UHFFFAOYSA-M
MW361.32 g/mol
LogP-0.25
Rot. Bonds5

About (2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate

(2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate (PubChem CID 59623258) has the molecular formula C10H11F2O8S2- and a molecular weight of 361.32 g/mol. Its IUPAC name is (2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate.

Molecular Properties

Compound Name(2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate
PubChem CID59623258
Molecular FormulaC10H11F2O8S2-
Molecular Weight361.32 g/mol
Exact Mass360.99
IUPAC Name(2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate
SMILESCC1C2CC3C1OS(=O)(=O)C3C2OC(=O)C(F)(F)SOO[O-]
InChIInChI=1S/C10H12F2O8S2/c1-3-4-2-5-6(3)18-22(15,16)8(5)7(4)17-9(13)10(11,12)21-20-19-14/h3-8,14H,2H2,1H3/p-1
InChIKeyDGXUKUTUOAWLLT-UHFFFAOYSA-M
XLogP-0.25
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
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'}

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The IUPAC name of (2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate (CID 59623258) is (2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate.
What is the SMILES notation for (2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The canonical SMILES for (2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate is CC1C2CC3C1OS(=O)(=O)C3C2OC(=O)C(F)(F)SOO[O-].
What is the InChIKey of (2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The InChIKey is DGXUKUTUOAWLLT-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12F2O8S2/c1-3-4-2-5-6(3)18-22(15,16)8(5)7(4)17-9(13)10(11,12)21-20-19-14/h3-8,14H,2H2,1H3/p-1.
What are the key properties of (2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate?
(2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate has a molecular weight of 361.32 g/mol, XLogP of -0.25, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate is sourced from PubChem (CID 59623258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).