1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;hydride;bis(triphenylsulfanium)

C46H40F2O7S3 — CID 157366139

About 1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;hydride;bis(triphenylsulfanium)

1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;hydride;bis(triphenylsulfanium) (PubChem CID 157366139) has the molecular formula C46H40F2O7S3 and a molecular weight of 839.02 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;hydride;bis(triphenylsulfanium).

Molecular Properties

• Compound Name: 1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;hydride;bis(triphenylsulfanium)
• PubChem CID: 157366139
• Molecular Formula: C46H40F2O7S3
• Molecular Weight: 839.02 g/mol
• Exact Mass: 838.19
• IUPAC Name: 1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;hydride;bis(triphenylsulfanium)
• SMILES: O=C1OC2C3CC(CC13)C2OC(=O)C(F)(F)S(=O)(=O)[O-].[H-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/2C18H15S.C10H10F2O7S.H/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;11-10(12,20(15,16)17)9(14)19-6-3-1-4-5(2-3)8(13)18-7(4)6;/h2*1-15H;3-7H,1-2H2,(H,15,16,17);/q2*+1;;-1/p-1
• InChIKey: BJEWTDKXQLOMIW-UHFFFAOYSA-M
• XLogP: 9.29
• TPSA: 109.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.02
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;hydride;bis(triphenylsulfanium)?

The IUPAC name of 1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;hydride;bis(triphenylsulfanium) (CID 157366139) is 1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;hydride;bis(triphenylsulfanium).

What is the SMILES notation for 1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;hydride;bis(triphenylsulfanium)?

The canonical SMILES for 1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;hydride;bis(triphenylsulfanium) is O=C1OC2C3CC(CC13)C2OC(=O)C(F)(F)S(=O)(=O)[O-].[H-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;hydride;bis(triphenylsulfanium)?

The InChIKey is BJEWTDKXQLOMIW-UHFFFAOYSA-M. The full InChI is InChI=1S/2C18H15S.C10H10F2O7S.H/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;11-10(12,20(15,16)17)9(14)19-6-3-1-4-5(2-3)8(13)18-7(4)6;/h2*1-15H;3-7H,1-2H2,(H,15,16,17);/q2*+1;;-1/p-1.

What are the key properties of 1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;hydride;bis(triphenylsulfanium)?

1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;hydride;bis(triphenylsulfanium) has a molecular weight of 839.02 g/mol, XLogP of 9.29, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;hydride;bis(triphenylsulfanium) is sourced from PubChem (CID 157366139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).