[(4-methylphenyl)-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate

C20H17F3O3S2 — CID 2782341

IUPAC[(4-methylphenyl)-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate
SMILESCc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H17F3O3S2/c1-16-12-14-19(15-13-16)27(17-8-4-2-5-9-17,18-10-6-3-7-11-18)26-28(24,25)20(21,22)23/h2-15H,1H3
InChIKeyDKMYODGRKXERKJ-UHFFFAOYSA-N
MW426.48 g/mol
LogP6.06
Rot. Bonds5

About [(4-methylphenyl)-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate

[(4-methylphenyl)-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate (PubChem CID 2782341) has the molecular formula C20H17F3O3S2 and a molecular weight of 426.48 g/mol. Its IUPAC name is [(4-methylphenyl)-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(4-methylphenyl)-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate
PubChem CID2782341
Molecular FormulaC20H17F3O3S2
Molecular Weight426.48 g/mol
Exact Mass426.06
IUPAC Name[(4-methylphenyl)-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate
SMILESCc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H17F3O3S2/c1-16-12-14-19(15-13-16)27(17-8-4-2-5-9-17,18-10-6-3-7-11-18)26-28(24,25)20(21,22)23/h2-15H,1H3
InChIKeyDKMYODGRKXERKJ-UHFFFAOYSA-N
XLogP6.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.48
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4-methylphenyl)-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [(4-methylphenyl)-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate (CID 2782341) is [(4-methylphenyl)-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [(4-methylphenyl)-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [(4-methylphenyl)-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate is Cc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [(4-methylphenyl)-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is DKMYODGRKXERKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3O3S2/c1-16-12-14-19(15-13-16)27(17-8-4-2-5-9-17,18-10-6-3-7-11-18)26-28(24,25)20(21,22)23/h2-15H,1H3.
What are the key properties of [(4-methylphenyl)-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate?
[(4-methylphenyl)-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 426.48 g/mol, XLogP of 6.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-methylphenyl)-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 2782341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).