sodium;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate);bis(triphenylsulfanium)

C56H48F4NaO14S4+ — CID 157333954

IUPACsodium;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate);bis(triphenylsulfanium)
SMILESO=C1OC2C3CC(CC13)C2OC(=O)C(F)(F)SOO[O-].O=C1OC2C3CC(CC13)C2OC(=O)C(F)(F)SOO[O-].[Na+].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.2C10H10F2O7S.Na/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*11-10(12,20-19-18-15)9(14)17-6-3-1-4-5(2-3)8(13)16-7(4)6;/h2*1-15H;2*3-7,15H,1-2H2;/q2*+1;;;+1/p-2
InChIKeyBFPOSYIQASVAHX-UHFFFAOYSA-L
MW1172.24 g/mol
LogP6.46
Rot. Bonds16

About sodium;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate);bis(triphenylsulfanium)

sodium;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate);bis(triphenylsulfanium) (PubChem CID 157333954) has the molecular formula C56H48F4NaO14S4+ and a molecular weight of 1172.24 g/mol. Its IUPAC name is sodium;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate);bis(triphenylsulfanium).

Molecular Properties

Compound Namesodium;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate);bis(triphenylsulfanium)
PubChem CID157333954
Molecular FormulaC56H48F4NaO14S4+
Molecular Weight1172.24 g/mol
Exact Mass1171.18
IUPAC Namesodium;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate);bis(triphenylsulfanium)
SMILESO=C1OC2C3CC(CC13)C2OC(=O)C(F)(F)SOO[O-].O=C1OC2C3CC(CC13)C2OC(=O)C(F)(F)SOO[O-].[Na+].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.2C10H10F2O7S.Na/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*11-10(12,20-19-18-15)9(14)17-6-3-1-4-5(2-3)8(13)16-7(4)6;/h2*1-15H;2*3-7,15H,1-2H2;/q2*+1;;;+1/p-2
InChIKeyBFPOSYIQASVAHX-UHFFFAOYSA-L
XLogP6.46
TPSA188.24 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001172.24
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', '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 sodium;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate);bis(triphenylsulfanium)?
The IUPAC name of sodium;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate);bis(triphenylsulfanium) (CID 157333954) is sodium;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate);bis(triphenylsulfanium).
What is the SMILES notation for sodium;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate);bis(triphenylsulfanium)?
The canonical SMILES for sodium;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate);bis(triphenylsulfanium) is O=C1OC2C3CC(CC13)C2OC(=O)C(F)(F)SOO[O-].O=C1OC2C3CC(CC13)C2OC(=O)C(F)(F)SOO[O-].[Na+].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of sodium;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate);bis(triphenylsulfanium)?
The InChIKey is BFPOSYIQASVAHX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H15S.2C10H10F2O7S.Na/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*11-10(12,20-19-18-15)9(14)17-6-3-1-4-5(2-3)8(13)16-7(4)6;/h2*1-15H;2*3-7,15H,1-2H2;/q2*+1;;;+1/p-2.
What are the key properties of sodium;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate);bis(triphenylsulfanium)?
sodium;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate);bis(triphenylsulfanium) has a molecular weight of 1172.24 g/mol, XLogP of 6.46, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate);bis(triphenylsulfanium) is sourced from PubChem (CID 157333954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).