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

C12H14F2O10S2 — CID 59623198

IUPAC2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyethyl 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-carboxylate
SMILESO=C(OCCOC(=O)C(F)(F)SOOO)C1C2CC3C1OS(=O)(=O)C3C2
InChIInChI=1S/C12H14F2O10S2/c13-12(14,25-24-23-17)11(16)21-2-1-20-10(15)8-5-3-6-7(4-5)26(18,19)22-9(6)8/h5-9,17H,1-4H2
InChIKeyXCBBPDSBOFAFKQ-UHFFFAOYSA-N
MW420.36 g/mol
LogP0.49
Rot. Bonds8

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

2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyethyl 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-carboxylate (PubChem CID 59623198) has the molecular formula C12H14F2O10S2 and a molecular weight of 420.36 g/mol. Its IUPAC name is 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyethyl 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-carboxylate.

Molecular Properties

Compound Name2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyethyl 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-carboxylate
PubChem CID59623198
Molecular FormulaC12H14F2O10S2
Molecular Weight420.36 g/mol
Exact Mass420.00
IUPAC Name2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyethyl 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-carboxylate
SMILESO=C(OCCOC(=O)C(F)(F)SOOO)C1C2CC3C1OS(=O)(=O)C3C2
InChIInChI=1S/C12H14F2O10S2/c13-12(14,25-24-23-17)11(16)21-2-1-20-10(15)8-5-3-6-7(4-5)26(18,19)22-9(6)8/h5-9,17H,1-4H2
InChIKeyXCBBPDSBOFAFKQ-UHFFFAOYSA-N
XLogP0.49
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.36
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyethyl 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-carboxylate?
The IUPAC name of 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyethyl 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-carboxylate (CID 59623198) is 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyethyl 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-carboxylate.
What is the SMILES notation for 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyethyl 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-carboxylate?
The canonical SMILES for 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyethyl 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-carboxylate is O=C(OCCOC(=O)C(F)(F)SOOO)C1C2CC3C1OS(=O)(=O)C3C2.
What is the InChIKey of 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyethyl 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-carboxylate?
The InChIKey is XCBBPDSBOFAFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O10S2/c13-12(14,25-24-23-17)11(16)21-2-1-20-10(15)8-5-3-6-7(4-5)26(18,19)22-9(6)8/h5-9,17H,1-4H2.
What are the key properties of 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyethyl 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-carboxylate?
2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyethyl 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-carboxylate has a molecular weight of 420.36 g/mol, XLogP of 0.49, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyethyl 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-carboxylate is sourced from PubChem (CID 59623198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).