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

C10H12F2O8S2 — CID 59623164

IUPAC(9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
SMILESCC1(OC(=O)C(F)(F)SOOO)C2CC3OS(=O)(=O)C1C3C2
InChIInChI=1S/C10H12F2O8S2/c1-9(17-8(13)10(11,12)21-20-19-14)4-2-5-6(3-4)18-22(15,16)7(5)9/h4-7,14H,2-3H2,1H3
InChIKeyLGXOFOMDKSLUQH-UHFFFAOYSA-N
MW362.33 g/mol
LogP1.09
Rot. Bonds5

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

(9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate (PubChem CID 59623164) has the molecular formula C10H12F2O8S2 and a molecular weight of 362.33 g/mol. Its IUPAC name is (9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 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-9-yl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
PubChem CID59623164
Molecular FormulaC10H12F2O8S2
Molecular Weight362.33 g/mol
Exact Mass361.99
IUPAC Name(9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
SMILESCC1(OC(=O)C(F)(F)SOOO)C2CC3OS(=O)(=O)C1C3C2
InChIInChI=1S/C10H12F2O8S2/c1-9(17-8(13)10(11,12)21-20-19-14)4-2-5-6(3-4)18-22(15,16)7(5)9/h4-7,14H,2-3H2,1H3
InChIKeyLGXOFOMDKSLUQH-UHFFFAOYSA-N
XLogP1.09
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 51.09
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-9-yl) 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-9-yl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate (CID 59623164) is (9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 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-9-yl) 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-9-yl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate is CC1(OC(=O)C(F)(F)SOOO)C2CC3OS(=O)(=O)C1C3C2.
What is the InChIKey of (9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate?
The InChIKey is LGXOFOMDKSLUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2O8S2/c1-9(17-8(13)10(11,12)21-20-19-14)4-2-5-6(3-4)18-22(15,16)7(5)9/h4-7,14H,2-3H2,1H3.
What are the key properties of (9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate?
(9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate has a molecular weight of 362.33 g/mol, XLogP of 1.09, 5 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-9-yl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate is sourced from PubChem (CID 59623164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).