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

C11H13F2O9S2- — CID 59623202

IUPAC(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate
SMILESCC12CC3C(O1)C(C)(OS3(=O)=O)C2(C)OC(=O)C(F)(F)SOO[O-]
InChIInChI=1S/C11H14F2O9S2/c1-8-4-5-6(18-8)9(2,20-24(5,16)17)10(8,3)19-7(14)11(12,13)23-22-21-15/h5-6,15H,4H2,1-3H3/p-1
InChIKeyAECVWOODTLGANT-UHFFFAOYSA-M
MW391.35 g/mol
LogP-0.20
Rot. Bonds5

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

(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate (PubChem CID 59623202) has the molecular formula C11H13F2O9S2- and a molecular weight of 391.35 g/mol. Its IUPAC name is (1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate.

Molecular Properties

Compound Name(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate
PubChem CID59623202
Molecular FormulaC11H13F2O9S2-
Molecular Weight391.35 g/mol
Exact Mass391.00
IUPAC Name(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate
SMILESCC12CC3C(O1)C(C)(OS3(=O)=O)C2(C)OC(=O)C(F)(F)SOO[O-]
InChIInChI=1S/C11H14F2O9S2/c1-8-4-5-6(18-8)9(2,20-24(5,16)17)10(8,3)19-7(14)11(12,13)23-22-21-15/h5-6,15H,4H2,1-3H3/p-1
InChIKeyAECVWOODTLGANT-UHFFFAOYSA-M
XLogP-0.20
TPSA120.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 (1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The IUPAC name of (1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate (CID 59623202) is (1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate.
What is the SMILES notation for (1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The canonical SMILES for (1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate is CC12CC3C(O1)C(C)(OS3(=O)=O)C2(C)OC(=O)C(F)(F)SOO[O-].
What is the InChIKey of (1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The InChIKey is AECVWOODTLGANT-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14F2O9S2/c1-8-4-5-6(18-8)9(2,20-24(5,16)17)10(8,3)19-7(14)11(12,13)23-22-21-15/h5-6,15H,4H2,1-3H3/p-1.
What are the key properties of (1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate?
(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate has a molecular weight of 391.35 g/mol, XLogP of -0.20, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate is sourced from PubChem (CID 59623202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).