[[(E)-2-(4-chlorophenyl)ethenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate

C21H16ClF3O3S2 — CID 12038485

IUPAC[[(E)-2-(4-chlorophenyl)ethenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate
SMILESO=S(=O)(OS(/C=C/c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C21H16ClF3O3S2/c22-18-13-11-17(12-14-18)15-16-29(19-7-3-1-4-8-19,20-9-5-2-6-10-20)28-30(26,27)21(23,24)25/h1-16H/b16-15+
InChIKeyZPOVMZLTAFQCIR-FOCLMDBBSA-N
MW472.94 g/mol
LogP7.01
Rot. Bonds6

About [[(E)-2-(4-chlorophenyl)ethenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate

[[(E)-2-(4-chlorophenyl)ethenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate (PubChem CID 12038485) has the molecular formula C21H16ClF3O3S2 and a molecular weight of 472.94 g/mol. Its IUPAC name is [[(E)-2-(4-chlorophenyl)ethenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[[(E)-2-(4-chlorophenyl)ethenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate
PubChem CID12038485
Molecular FormulaC21H16ClF3O3S2
Molecular Weight472.94 g/mol
Exact Mass472.02
IUPAC Name[[(E)-2-(4-chlorophenyl)ethenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate
SMILESO=S(=O)(OS(/C=C/c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C21H16ClF3O3S2/c22-18-13-11-17(12-14-18)15-16-29(19-7-3-1-4-8-19,20-9-5-2-6-10-20)28-30(26,27)21(23,24)25/h1-16H/b16-15+
InChIKeyZPOVMZLTAFQCIR-FOCLMDBBSA-N
XLogP7.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.94
LogP ≤ 57.01
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 [[(E)-2-(4-chlorophenyl)ethenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [[(E)-2-(4-chlorophenyl)ethenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate (CID 12038485) is [[(E)-2-(4-chlorophenyl)ethenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [[(E)-2-(4-chlorophenyl)ethenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [[(E)-2-(4-chlorophenyl)ethenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate is O=S(=O)(OS(/C=C/c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1)C(F)(F)F.
What is the InChIKey of [[(E)-2-(4-chlorophenyl)ethenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is ZPOVMZLTAFQCIR-FOCLMDBBSA-N. The full InChI is InChI=1S/C21H16ClF3O3S2/c22-18-13-11-17(12-14-18)15-16-29(19-7-3-1-4-8-19,20-9-5-2-6-10-20)28-30(26,27)21(23,24)25/h1-16H/b16-15+.
What are the key properties of [[(E)-2-(4-chlorophenyl)ethenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate?
[[(E)-2-(4-chlorophenyl)ethenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 472.94 g/mol, XLogP of 7.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[(E)-2-(4-chlorophenyl)ethenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 12038485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).