(1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate

C13H17F2O8S2- — CID 59623284

IUPAC(1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate
SMILESCC1C2C3C(OC(=O)C(F)(F)SOO[O-])C1(C)C(C)C2(C)OS3(=O)=O
InChIInChI=1S/C13H18F2O8S2/c1-5-7-8-9(20-10(16)13(14,15)24-23-22-17)11(5,3)6(2)12(7,4)21-25(8,18)19/h5-9,17H,1-4H3/p-1
InChIKeyZQMNDTSOOUFNEZ-UHFFFAOYSA-M
MW403.40 g/mol
LogP0.77
Rot. Bonds5

About (1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate

(1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate (PubChem CID 59623284) has the molecular formula C13H17F2O8S2- and a molecular weight of 403.40 g/mol. Its IUPAC name is (1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate.

Molecular Properties

Compound Name(1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate
PubChem CID59623284
Molecular FormulaC13H17F2O8S2-
Molecular Weight403.40 g/mol
Exact Mass403.03
IUPAC Name(1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate
SMILESCC1C2C3C(OC(=O)C(F)(F)SOO[O-])C1(C)C(C)C2(C)OS3(=O)=O
InChIInChI=1S/C13H18F2O8S2/c1-5-7-8-9(20-10(16)13(14,15)24-23-22-17)11(5,3)6(2)12(7,4)21-25(8,18)19/h5-9,17H,1-4H3/p-1
InChIKeyZQMNDTSOOUFNEZ-UHFFFAOYSA-M
XLogP0.77
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 50.77
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 (1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The IUPAC name of (1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate (CID 59623284) is (1,2,3,8-tetramethyl-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 (1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The canonical SMILES for (1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate is CC1C2C3C(OC(=O)C(F)(F)SOO[O-])C1(C)C(C)C2(C)OS3(=O)=O.
What is the InChIKey of (1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The InChIKey is ZQMNDTSOOUFNEZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H18F2O8S2/c1-5-7-8-9(20-10(16)13(14,15)24-23-22-17)11(5,3)6(2)12(7,4)21-25(8,18)19/h5-9,17H,1-4H3/p-1.
What are the key properties of (1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate?
(1,2,3,8-tetramethyl-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 403.40 g/mol, XLogP of 0.77, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2,3,8-tetramethyl-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 59623284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).