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

C11H13F2O8S2- — CID 59623180

IUPAC(9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
SMILESCC1C2CC3C(OS(=O)(=O)C13)C2COC(=O)C(F)(F)SOO[O-]
InChIInChI=1S/C11H14F2O8S2/c1-4-5-2-6-8(19-23(16,17)9(4)6)7(5)3-18-10(14)11(12,13)22-21-20-15/h4-9,15H,2-3H2,1H3/p-1
InChIKeyQGYOEJNNCANGEK-UHFFFAOYSA-M
MW375.35 g/mol
LogP-0.01
Rot. Bonds6

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

(9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate (PubChem CID 59623180) has the molecular formula C11H13F2O8S2- and a molecular weight of 375.35 g/mol. Its IUPAC name is (9-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(9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
PubChem CID59623180
Molecular FormulaC11H13F2O8S2-
Molecular Weight375.35 g/mol
Exact Mass375.00
IUPAC Name(9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
SMILESCC1C2CC3C(OS(=O)(=O)C13)C2COC(=O)C(F)(F)SOO[O-]
InChIInChI=1S/C11H14F2O8S2/c1-4-5-2-6-8(19-23(16,17)9(4)6)7(5)3-18-10(14)11(12,13)22-21-20-15/h4-9,15H,2-3H2,1H3/p-1
InChIKeyQGYOEJNNCANGEK-UHFFFAOYSA-M
XLogP-0.01
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 ≤ 5-0.01
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 (9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9-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 (9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate (CID 59623180) is (9-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 (9-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 (9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate is CC1C2CC3C(OS(=O)(=O)C13)C2COC(=O)C(F)(F)SOO[O-].
What is the InChIKey of (9-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 QGYOEJNNCANGEK-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14F2O8S2/c1-4-5-2-6-8(19-23(16,17)9(4)6)7(5)3-18-10(14)11(12,13)22-21-20-15/h4-9,15H,2-3H2,1H3/p-1.
What are the key properties of (9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate?
(9-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 -0.01, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9-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 59623180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).