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

C19H14F4O3S2 — CID 2782333

IUPAC[(4-fluorophenyl)-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate
SMILESO=S(=O)(OS(c1ccccc1)(c1ccccc1)c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C19H14F4O3S2/c20-15-11-13-18(14-12-15)27(16-7-3-1-4-8-16,17-9-5-2-6-10-17)26-28(24,25)19(21,22)23/h1-14H
InChIKeyVTKYEKOXEMBETI-UHFFFAOYSA-N
MW430.44 g/mol
LogP5.89
Rot. Bonds5

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

[(4-fluorophenyl)-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate (PubChem CID 2782333) has the molecular formula C19H14F4O3S2 and a molecular weight of 430.44 g/mol. Its IUPAC name is [(4-fluorophenyl)-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(4-fluorophenyl)-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate
PubChem CID2782333
Molecular FormulaC19H14F4O3S2
Molecular Weight430.44 g/mol
Exact Mass430.03
IUPAC Name[(4-fluorophenyl)-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate
SMILESO=S(=O)(OS(c1ccccc1)(c1ccccc1)c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C19H14F4O3S2/c20-15-11-13-18(14-12-15)27(16-7-3-1-4-8-16,17-9-5-2-6-10-17)26-28(24,25)19(21,22)23/h1-14H
InChIKeyVTKYEKOXEMBETI-UHFFFAOYSA-N
XLogP5.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.44
LogP ≤ 55.89
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-fluorophenyl)-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [(4-fluorophenyl)-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate (CID 2782333) is [(4-fluorophenyl)-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [(4-fluorophenyl)-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [(4-fluorophenyl)-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate is O=S(=O)(OS(c1ccccc1)(c1ccccc1)c1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of [(4-fluorophenyl)-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is VTKYEKOXEMBETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F4O3S2/c20-15-11-13-18(14-12-15)27(16-7-3-1-4-8-16,17-9-5-2-6-10-17)26-28(24,25)19(21,22)23/h1-14H.
What are the key properties of [(4-fluorophenyl)-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate?
[(4-fluorophenyl)-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 430.44 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-fluorophenyl)-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 2782333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).