(9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate

C11H14F2O8S2 — CID 59623181

IUPAC(9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
SMILESCC1C2CC3C(OS(=O)(=O)C13)C2COC(=O)C(F)(F)SOOO
InChIInChI=1S/C11H14F2O8S2/c1-4-5-2-6-8(19-23(16,17)9(4)6)7(5)3-18-10(14)11(12,13)22-21-20-15/h4-9,15H,2-3H2,1H3
InChIKeyQGYOEJNNCANGEK-UHFFFAOYSA-N
MW376.36 g/mol
LogP1.19
Rot. Bonds6

About (9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate

(9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate (PubChem CID 59623181) has the molecular formula C11H14F2O8S2 and a molecular weight of 376.36 g/mol. Its IUPAC name is (9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate.

Molecular Properties

Compound Name(9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
PubChem CID59623181
Molecular FormulaC11H14F2O8S2
Molecular Weight376.36 g/mol
Exact Mass376.01
IUPAC Name(9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
SMILESCC1C2CC3C(OS(=O)(=O)C13)C2COC(=O)C(F)(F)SOOO
InChIInChI=1S/C11H14F2O8S2/c1-4-5-2-6-8(19-23(16,17)9(4)6)7(5)3-18-10(14)11(12,13)22-21-20-15/h4-9,15H,2-3H2,1H3
InChIKeyQGYOEJNNCANGEK-UHFFFAOYSA-N
XLogP1.19
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 51.19
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 (9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate?
The IUPAC name of (9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate (CID 59623181) is (9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate.
What is the SMILES notation for (9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate?
The canonical SMILES for (9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate is CC1C2CC3C(OS(=O)(=O)C13)C2COC(=O)C(F)(F)SOOO.
What is the InChIKey of (9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate?
The InChIKey is QGYOEJNNCANGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2O8S2/c1-4-5-2-6-8(19-23(16,17)9(4)6)7(5)3-18-10(14)11(12,13)22-21-20-15/h4-9,15H,2-3H2,1H3.
What are the key properties of (9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate?
(9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate has a molecular weight of 376.36 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate is sourced from PubChem (CID 59623181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).