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

C10H12F2O8S2 — CID 59623125

IUPAC(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
SMILESO=C(OCC1C2CC3C1OS(=O)(=O)C3C2)C(F)(F)SOOO
InChIInChI=1S/C10H12F2O8S2/c11-10(12,21-20-19-14)9(13)17-3-6-4-1-5-7(2-4)22(15,16)18-8(5)6/h4-8,14H,1-3H2
InChIKeyYWVGPZSVBYDMPE-UHFFFAOYSA-N
MW362.33 g/mol
LogP0.94
Rot. Bonds6

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

(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate (PubChem CID 59623125) has the molecular formula C10H12F2O8S2 and a molecular weight of 362.33 g/mol. Its IUPAC name is (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(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
PubChem CID59623125
Molecular FormulaC10H12F2O8S2
Molecular Weight362.33 g/mol
Exact Mass361.99
IUPAC Name(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
SMILESO=C(OCC1C2CC3C1OS(=O)(=O)C3C2)C(F)(F)SOOO
InChIInChI=1S/C10H12F2O8S2/c11-10(12,21-20-19-14)9(13)17-3-6-4-1-5-7(2-4)22(15,16)18-8(5)6/h4-8,14H,1-3H2
InChIKeyYWVGPZSVBYDMPE-UHFFFAOYSA-N
XLogP0.94
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 50.94
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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 (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate (CID 59623125) is (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 (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 (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate is O=C(OCC1C2CC3C1OS(=O)(=O)C3C2)C(F)(F)SOOO.
What is the InChIKey of (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 YWVGPZSVBYDMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2O8S2/c11-10(12,21-20-19-14)9(13)17-3-6-4-1-5-7(2-4)22(15,16)18-8(5)6/h4-8,14H,1-3H2.
What are the key properties of (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate?
(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 362.33 g/mol, XLogP of 0.94, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 59623125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).