2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyethyl 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate

C11H12F2O11S2 — CID 59623287

About 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyethyl 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate

2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyethyl 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 59623287) has the molecular formula C11H12F2O11S2 and a molecular weight of 422.34 g/mol. Its IUPAC name is 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyethyl 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

• Compound Name: 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyethyl 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate
• PubChem CID: 59623287
• Molecular Formula: C11H12F2O11S2
• Molecular Weight: 422.34 g/mol
• Exact Mass: 421.98
• IUPAC Name: 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyethyl 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate
• SMILES: O=C(OCCOC(=O)C(F)(F)SOOO)C1C2CC3OS(=O)(=O)C1C3O2
• InChI: InChI=1S/C11H12F2O11S2/c12-11(13,25-24-23-16)10(15)20-2-1-19-9(14)6-4-3-5-7(21-4)8(6)26(17,18)22-5/h4-8,16H,1-3H2
• InChIKey: OGIUYYGGKGKONM-UHFFFAOYSA-N
• XLogP: -0.38
• TPSA: 143.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.34
LogP ≤ 5	-0.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyethyl 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The IUPAC name of 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyethyl 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 59623287) is 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyethyl 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate.

What is the SMILES notation for 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyethyl 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The canonical SMILES for 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyethyl 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate is O=C(OCCOC(=O)C(F)(F)SOOO)C1C2CC3OS(=O)(=O)C1C3O2.

What is the InChIKey of 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyethyl 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The InChIKey is OGIUYYGGKGKONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O11S2/c12-11(13,25-24-23-16)10(15)20-2-1-19-9(14)6-4-3-5-7(21-4)8(6)26(17,18)22-5/h4-8,16H,1-3H2.

What are the key properties of 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyethyl 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate?

2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyethyl 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 422.34 g/mol, XLogP of -0.38, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyethyl 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 59623287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).