[4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2-formylphenyl] trifluoromethanesulfonate

C16H9Cl2F3O4S — CID 154632420

IUPAC[4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2-formylphenyl] trifluoromethanesulfonate
SMILESO=Cc1cc(/C=C/c2ccc(Cl)c(Cl)c2)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H9Cl2F3O4S/c17-13-5-3-11(8-14(13)18)2-1-10-4-6-15(12(7-10)9-22)25-26(23,24)16(19,20)21/h1-9H/b2-1+
InChIKeyIQTJXLGZDLBDBJ-OWOJBTEDSA-N
MW425.21 g/mol
LogP5.20
Rot. Bonds5

About [4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2-formylphenyl] trifluoromethanesulfonate

[4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2-formylphenyl] trifluoromethanesulfonate (PubChem CID 154632420) has the molecular formula C16H9Cl2F3O4S and a molecular weight of 425.21 g/mol. Its IUPAC name is [4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2-formylphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2-formylphenyl] trifluoromethanesulfonate
PubChem CID154632420
Molecular FormulaC16H9Cl2F3O4S
Molecular Weight425.21 g/mol
Exact Mass423.96
IUPAC Name[4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2-formylphenyl] trifluoromethanesulfonate
SMILESO=Cc1cc(/C=C/c2ccc(Cl)c(Cl)c2)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H9Cl2F3O4S/c17-13-5-3-11(8-14(13)18)2-1-10-4-6-15(12(7-10)9-22)25-26(23,24)16(19,20)21/h1-9H/b2-1+
InChIKeyIQTJXLGZDLBDBJ-OWOJBTEDSA-N
XLogP5.20
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.21
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2-formylphenyl] 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 [4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2-formylphenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2-formylphenyl] trifluoromethanesulfonate (CID 154632420) is [4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2-formylphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2-formylphenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2-formylphenyl] trifluoromethanesulfonate is O=Cc1cc(/C=C/c2ccc(Cl)c(Cl)c2)ccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2-formylphenyl] trifluoromethanesulfonate?
The InChIKey is IQTJXLGZDLBDBJ-OWOJBTEDSA-N. The full InChI is InChI=1S/C16H9Cl2F3O4S/c17-13-5-3-11(8-14(13)18)2-1-10-4-6-15(12(7-10)9-22)25-26(23,24)16(19,20)21/h1-9H/b2-1+.
What are the key properties of [4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2-formylphenyl] trifluoromethanesulfonate?
[4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2-formylphenyl] trifluoromethanesulfonate has a molecular weight of 425.21 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2-formylphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 154632420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).