[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium

C21H18F3O3S2+ — CID 58520249

IUPAC[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium
SMILESCc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C21H18F3O3S2/c1-15-13-19(14-16(2)20(15)27-29(25,26)21(22,23)24)28(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-14H,1-2H3/q+1
InChIKeyPAGAEUZPIQCCPT-UHFFFAOYSA-N
MW439.50 g/mol
LogP5.63
Rot. Bonds5

About [3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium

[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium (PubChem CID 58520249) has the molecular formula C21H18F3O3S2+ and a molecular weight of 439.50 g/mol. Its IUPAC name is [3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium
PubChem CID58520249
Molecular FormulaC21H18F3O3S2+
Molecular Weight439.50 g/mol
Exact Mass439.06
IUPAC Name[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium
SMILESCc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C21H18F3O3S2/c1-15-13-19(14-16(2)20(15)27-29(25,26)21(22,23)24)28(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-14H,1-2H3/q+1
InChIKeyPAGAEUZPIQCCPT-UHFFFAOYSA-N
XLogP5.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.50
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium?
The IUPAC name of [3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium (CID 58520249) is [3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium.
What is the SMILES notation for [3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium?
The canonical SMILES for [3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium is Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium?
The InChIKey is PAGAEUZPIQCCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3O3S2/c1-15-13-19(14-16(2)20(15)27-29(25,26)21(22,23)24)28(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-14H,1-2H3/q+1.
What are the key properties of [3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium?
[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium has a molecular weight of 439.50 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium is sourced from PubChem (CID 58520249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).