trifluoromethylsulfonyl-(triphenyl-λ4-sulfanyl)oxidanium

C19H16F3O3S2+ — CID 56991735

IUPACtrifluoromethylsulfonyl-(triphenyl-λ4-sulfanyl)oxidanium
SMILESO=S(=O)([OH+]S(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C19H15F3O3S2/c20-19(21,22)27(23,24)25-26(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
InChIKeyHWRBNPSWISJNQU-UHFFFAOYSA-O
MW413.46 g/mol
LogP5.83
Rot. Bonds5

About trifluoromethylsulfonyl-(triphenyl-λ4-sulfanyl)oxidanium

trifluoromethylsulfonyl-(triphenyl-λ4-sulfanyl)oxidanium (PubChem CID 56991735) has the molecular formula C19H16F3O3S2+ and a molecular weight of 413.46 g/mol. Its IUPAC name is trifluoromethylsulfonyl-(triphenyl-λ4-sulfanyl)oxidanium.

Molecular Properties

Compound Nametrifluoromethylsulfonyl-(triphenyl-λ4-sulfanyl)oxidanium
PubChem CID56991735
Molecular FormulaC19H16F3O3S2+
Molecular Weight413.46 g/mol
Exact Mass413.05
IUPAC Nametrifluoromethylsulfonyl-(triphenyl-λ4-sulfanyl)oxidanium
SMILESO=S(=O)([OH+]S(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C19H15F3O3S2/c20-19(21,22)27(23,24)25-26(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
InChIKeyHWRBNPSWISJNQU-UHFFFAOYSA-O
XLogP5.83
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.46
LogP ≤ 55.83
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trifluoromethylsulfonyl-(triphenyl-λ4-sulfanyl)oxidanium?
The IUPAC name of trifluoromethylsulfonyl-(triphenyl-λ4-sulfanyl)oxidanium (CID 56991735) is trifluoromethylsulfonyl-(triphenyl-λ4-sulfanyl)oxidanium.
What is the SMILES notation for trifluoromethylsulfonyl-(triphenyl-λ4-sulfanyl)oxidanium?
The canonical SMILES for trifluoromethylsulfonyl-(triphenyl-λ4-sulfanyl)oxidanium is O=S(=O)([OH+]S(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)F.
What is the InChIKey of trifluoromethylsulfonyl-(triphenyl-λ4-sulfanyl)oxidanium?
The InChIKey is HWRBNPSWISJNQU-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H15F3O3S2/c20-19(21,22)27(23,24)25-26(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 trifluoromethylsulfonyl-(triphenyl-λ4-sulfanyl)oxidanium?
trifluoromethylsulfonyl-(triphenyl-λ4-sulfanyl)oxidanium has a molecular weight of 413.46 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethylsulfonyl-(triphenyl-λ4-sulfanyl)oxidanium is sourced from PubChem (CID 56991735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).