2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyethyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C13H14F2O9S — CID 59616282

IUPAC2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyethyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESO=C(OCCOC(=O)C(F)(F)SOOO)C1C2CC3OC(=O)C1C3C2
InChIInChI=1S/C13H14F2O9S/c14-13(15,25-24-23-19)12(18)21-2-1-20-10(16)8-5-3-6-7(4-5)22-11(17)9(6)8/h5-9,19H,1-4H2
InChIKeyJULFDPOLWCTBIT-UHFFFAOYSA-N
MW384.31 g/mol
LogP0.93
Rot. Bonds8

About 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyethyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyethyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 59616282) has the molecular formula C13H14F2O9S and a molecular weight of 384.31 g/mol. Its IUPAC name is 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyethyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyethyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID59616282
Molecular FormulaC13H14F2O9S
Molecular Weight384.31 g/mol
Exact Mass384.03
IUPAC Name2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyethyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESO=C(OCCOC(=O)C(F)(F)SOOO)C1C2CC3OC(=O)C1C3C2
InChIInChI=1S/C13H14F2O9S/c14-13(15,25-24-23-19)12(18)21-2-1-20-10(16)8-5-3-6-7(4-5)22-11(17)9(6)8/h5-9,19H,1-4H2
InChIKeyJULFDPOLWCTBIT-UHFFFAOYSA-N
XLogP0.93
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.31
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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': '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-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyethyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 59616282) is 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyethyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyethyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyethyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is O=C(OCCOC(=O)C(F)(F)SOOO)C1C2CC3OC(=O)C1C3C2.
What is the InChIKey of 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyethyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is JULFDPOLWCTBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O9S/c14-13(15,25-24-23-19)12(18)21-2-1-20-10(16)8-5-3-6-7(4-5)22-11(17)9(6)8/h5-9,19H,1-4H2.
What are the key properties of 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyethyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyethyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 384.31 g/mol, XLogP of 0.93, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyethyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 59616282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).