1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl-(triphenyl-λ4-sulfanyl)oxidanium

C22H16F9O3S2+ — CID 57030767

IUPAC1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl-(triphenyl-λ4-sulfanyl)oxidanium
SMILESO=S(=O)([OH+]S(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H15F9O3S2/c23-19(24,21(27,28)29)20(25,26)22(30,31)36(32,33)34-35(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H/p+1
InChIKeyLLDBLEVQDBYOOW-UHFFFAOYSA-O
MW563.48 g/mol
LogP7.73
Rot. Bonds8

About 1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl-(triphenyl-λ4-sulfanyl)oxidanium

1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl-(triphenyl-λ4-sulfanyl)oxidanium (PubChem CID 57030767) has the molecular formula C22H16F9O3S2+ and a molecular weight of 563.48 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl-(triphenyl-λ4-sulfanyl)oxidanium.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl-(triphenyl-λ4-sulfanyl)oxidanium
PubChem CID57030767
Molecular FormulaC22H16F9O3S2+
Molecular Weight563.48 g/mol
Exact Mass563.04
IUPAC Name1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl-(triphenyl-λ4-sulfanyl)oxidanium
SMILESO=S(=O)([OH+]S(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H15F9O3S2/c23-19(24,21(27,28)29)20(25,26)22(30,31)36(32,33)34-35(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H/p+1
InChIKeyLLDBLEVQDBYOOW-UHFFFAOYSA-O
XLogP7.73
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.48
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl-(triphenyl-λ4-sulfanyl)oxidanium?
The IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl-(triphenyl-λ4-sulfanyl)oxidanium (CID 57030767) is 1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl-(triphenyl-λ4-sulfanyl)oxidanium.
What is the SMILES notation for 1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl-(triphenyl-λ4-sulfanyl)oxidanium?
The canonical SMILES for 1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl-(triphenyl-λ4-sulfanyl)oxidanium is O=S(=O)([OH+]S(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl-(triphenyl-λ4-sulfanyl)oxidanium?
The InChIKey is LLDBLEVQDBYOOW-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H15F9O3S2/c23-19(24,21(27,28)29)20(25,26)22(30,31)36(32,33)34-35(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H/p+1.
What are the key properties of 1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl-(triphenyl-λ4-sulfanyl)oxidanium?
1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl-(triphenyl-λ4-sulfanyl)oxidanium has a molecular weight of 563.48 g/mol, XLogP of 7.73, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl-(triphenyl-λ4-sulfanyl)oxidanium is sourced from PubChem (CID 57030767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).