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

C10H11F2O8S2- — CID 59623349

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

(1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate (PubChem CID 59623349) has the molecular formula C10H11F2O8S2- and a molecular weight of 361.32 g/mol. Its IUPAC name is (1-methyl-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-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate
• PubChem CID: 59623349
• Molecular Formula: C10H11F2O8S2-
• Molecular Weight: 361.32 g/mol
• Exact Mass: 360.99
• IUPAC Name: (1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate
• SMILES: CC12CC3C(OS(=O)(=O)C3C1)C2OC(=O)C(F)(F)SOO[O-]
• InChI: InChI=1S/C10H12F2O8S2/c1-9-2-4-5(3-9)22(15,16)18-6(4)7(9)17-8(13)10(11,12)21-20-19-14/h4-7,14H,2-3H2,1H3/p-1
• InChIKey: NWIGXUNGCNTCNW-UHFFFAOYSA-M
• XLogP: -0.11
• TPSA: 111.19 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.32
LogP ≤ 5	-0.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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'}

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) 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) 2,2-difluoro-2-oxidoperoxysulfanylacetate (CID 59623349) is (1-methyl-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-methyl-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-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate is CC12CC3C(OS(=O)(=O)C3C1)C2OC(=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) 2,2-difluoro-2-oxidoperoxysulfanylacetate?

The InChIKey is NWIGXUNGCNTCNW-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12F2O8S2/c1-9-2-4-5(3-9)22(15,16)18-6(4)7(9)17-8(13)10(11,12)21-20-19-14/h4-7,14H,2-3H2,1H3/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) 2,2-difluoro-2-oxidoperoxysulfanylacetate?

(1-methyl-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 361.32 g/mol, XLogP of -0.11, 5 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) 2,2-difluoro-2-oxidoperoxysulfanylacetate is sourced from PubChem (CID 59623349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).