[2,2-diphenylethenyl(diphenyl)-λ4-sulfanyl] trifluoromethanesulfonate

C27H21F3O3S2 — CID 134932969

IUPAC[2,2-diphenylethenyl(diphenyl)-λ4-sulfanyl] trifluoromethanesulfonate
SMILESO=S(=O)(OS(C=C(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C27H21F3O3S2/c28-27(29,30)35(31,32)33-34(24-17-9-3-10-18-24,25-19-11-4-12-20-25)21-26(22-13-5-1-6-14-22)23-15-7-2-8-16-23/h1-21H
InChIKeyALOSGIFJBYBTLI-UHFFFAOYSA-N
MW514.59 g/mol
LogP7.78
Rot. Bonds7

About [2,2-diphenylethenyl(diphenyl)-λ4-sulfanyl] trifluoromethanesulfonate

[2,2-diphenylethenyl(diphenyl)-λ4-sulfanyl] trifluoromethanesulfonate (PubChem CID 134932969) has the molecular formula C27H21F3O3S2 and a molecular weight of 514.59 g/mol. Its IUPAC name is [2,2-diphenylethenyl(diphenyl)-λ4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2,2-diphenylethenyl(diphenyl)-λ4-sulfanyl] trifluoromethanesulfonate
PubChem CID134932969
Molecular FormulaC27H21F3O3S2
Molecular Weight514.59 g/mol
Exact Mass514.09
IUPAC Name[2,2-diphenylethenyl(diphenyl)-λ4-sulfanyl] trifluoromethanesulfonate
SMILESO=S(=O)(OS(C=C(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C27H21F3O3S2/c28-27(29,30)35(31,32)33-34(24-17-9-3-10-18-24,25-19-11-4-12-20-25)21-26(22-13-5-1-6-14-22)23-15-7-2-8-16-23/h1-21H
InChIKeyALOSGIFJBYBTLI-UHFFFAOYSA-N
XLogP7.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.59
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2,2-diphenylethenyl(diphenyl)-λ4-sulfanyl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2,2-diphenylethenyl(diphenyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [2,2-diphenylethenyl(diphenyl)-λ4-sulfanyl] trifluoromethanesulfonate (CID 134932969) is [2,2-diphenylethenyl(diphenyl)-λ4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [2,2-diphenylethenyl(diphenyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [2,2-diphenylethenyl(diphenyl)-λ4-sulfanyl] trifluoromethanesulfonate is O=S(=O)(OS(C=C(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)F.
What is the InChIKey of [2,2-diphenylethenyl(diphenyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is ALOSGIFJBYBTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3O3S2/c28-27(29,30)35(31,32)33-34(24-17-9-3-10-18-24,25-19-11-4-12-20-25)21-26(22-13-5-1-6-14-22)23-15-7-2-8-16-23/h1-21H.
What are the key properties of [2,2-diphenylethenyl(diphenyl)-λ4-sulfanyl] trifluoromethanesulfonate?
[2,2-diphenylethenyl(diphenyl)-λ4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 514.59 g/mol, XLogP of 7.78, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-diphenylethenyl(diphenyl)-λ4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 134932969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).