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

C13H18F2O8S2 — CID 59623187

IUPAC(1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
SMILESCC1C2C3CC1(C)C(C)(OC(=O)C(F)(F)SOOO)C2(C)OS3(=O)=O
InChIInChI=1S/C13H18F2O8S2/c1-6-8-7-5-10(6,2)12(4,11(8,3)21-25(7,18)19)20-9(16)13(14,15)24-23-22-17/h6-8,17H,5H2,1-4H3
InChIKeyWGFRQWOSMGTVLI-UHFFFAOYSA-N
MW404.41 g/mol
LogP2.11
Rot. Bonds5

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

(1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate (PubChem CID 59623187) has the molecular formula C13H18F2O8S2 and a molecular weight of 404.41 g/mol. Its IUPAC name is (1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate.

Molecular Properties

Compound Name(1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
PubChem CID59623187
Molecular FormulaC13H18F2O8S2
Molecular Weight404.41 g/mol
Exact Mass404.04
IUPAC Name(1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
SMILESCC1C2C3CC1(C)C(C)(OC(=O)C(F)(F)SOOO)C2(C)OS3(=O)=O
InChIInChI=1S/C13H18F2O8S2/c1-6-8-7-5-10(6,2)12(4,11(8,3)21-25(7,18)19)20-9(16)13(14,15)24-23-22-17/h6-8,17H,5H2,1-4H3
InChIKeyWGFRQWOSMGTVLI-UHFFFAOYSA-N
XLogP2.11
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 52.11
H-Bond Donors ≤ 51
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-2-yl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate?
The IUPAC name of (1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate (CID 59623187) is (1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate.
What is the SMILES notation for (1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate?
The canonical SMILES for (1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate is CC1C2C3CC1(C)C(C)(OC(=O)C(F)(F)SOOO)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-2-yl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate?
The InChIKey is WGFRQWOSMGTVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2O8S2/c1-6-8-7-5-10(6,2)12(4,11(8,3)21-25(7,18)19)20-9(16)13(14,15)24-23-22-17/h6-8,17H,5H2,1-4H3.
What are the key properties of (1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate?
(1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate has a molecular weight of 404.41 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 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-2-yl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate is sourced from PubChem (CID 59623187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).