(2,2-difluoro-2-oxidoperoxysulfanylethyl) 3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate

C11H13F2O8S2- — CID 59623272

IUPAC(2,2-difluoro-2-oxidoperoxysulfanylethyl) 3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCC12CC3CC1C(C3C(=O)OCC(F)(F)SOO[O-])S(=O)(=O)O2
InChIInChI=1S/C11H14F2O8S2/c1-10-3-5-2-6(10)8(23(16,17)19-10)7(5)9(14)18-4-11(12,13)22-21-20-15/h5-8,15H,2-4H2,1H3/p-1
InChIKeyZVRZQKHJURSGGR-UHFFFAOYSA-M
MW375.35 g/mol
LogP0.14
Rot. Bonds6

About (2,2-difluoro-2-oxidoperoxysulfanylethyl) 3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate

(2,2-difluoro-2-oxidoperoxysulfanylethyl) 3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 59623272) has the molecular formula C11H13F2O8S2- and a molecular weight of 375.35 g/mol. Its IUPAC name is (2,2-difluoro-2-oxidoperoxysulfanylethyl) 3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name(2,2-difluoro-2-oxidoperoxysulfanylethyl) 3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID59623272
Molecular FormulaC11H13F2O8S2-
Molecular Weight375.35 g/mol
Exact Mass375.00
IUPAC Name(2,2-difluoro-2-oxidoperoxysulfanylethyl) 3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCC12CC3CC1C(C3C(=O)OCC(F)(F)SOO[O-])S(=O)(=O)O2
InChIInChI=1S/C11H14F2O8S2/c1-10-3-5-2-6(10)8(23(16,17)19-10)7(5)9(14)18-4-11(12,13)22-21-20-15/h5-8,15H,2-4H2,1H3/p-1
InChIKeyZVRZQKHJURSGGR-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'}

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Frequently Asked Questions

What is the IUPAC name of (2,2-difluoro-2-oxidoperoxysulfanylethyl) 3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of (2,2-difluoro-2-oxidoperoxysulfanylethyl) 3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 59623272) is (2,2-difluoro-2-oxidoperoxysulfanylethyl) 3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for (2,2-difluoro-2-oxidoperoxysulfanylethyl) 3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for (2,2-difluoro-2-oxidoperoxysulfanylethyl) 3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate is CC12CC3CC1C(C3C(=O)OCC(F)(F)SOO[O-])S(=O)(=O)O2.
What is the InChIKey of (2,2-difluoro-2-oxidoperoxysulfanylethyl) 3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is ZVRZQKHJURSGGR-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14F2O8S2/c1-10-3-5-2-6(10)8(23(16,17)19-10)7(5)9(14)18-4-11(12,13)22-21-20-15/h5-8,15H,2-4H2,1H3/p-1.
What are the key properties of (2,2-difluoro-2-oxidoperoxysulfanylethyl) 3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate?
(2,2-difluoro-2-oxidoperoxysulfanylethyl) 3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate 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 (2,2-difluoro-2-oxidoperoxysulfanylethyl) 3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 59623272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).