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

C16H10ClF3O4S — CID 154632411

IUPAC[4-[(E)-2-(3-chlorophenyl)ethenyl]-2-formylphenyl] trifluoromethanesulfonate
SMILESO=Cc1cc(/C=C/c2cccc(Cl)c2)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H10ClF3O4S/c17-14-3-1-2-11(9-14)4-5-12-6-7-15(13(8-12)10-21)24-25(22,23)16(18,19)20/h1-10H/b5-4+
InChIKeyWAZOPHMLAUHNPR-SNAWJCMRSA-N
MW390.77 g/mol
LogP4.55
Rot. Bonds5

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

[4-[(E)-2-(3-chlorophenyl)ethenyl]-2-formylphenyl] trifluoromethanesulfonate (PubChem CID 154632411) has the molecular formula C16H10ClF3O4S and a molecular weight of 390.77 g/mol. Its IUPAC name is [4-[(E)-2-(3-chlorophenyl)ethenyl]-2-formylphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[(E)-2-(3-chlorophenyl)ethenyl]-2-formylphenyl] trifluoromethanesulfonate
PubChem CID154632411
Molecular FormulaC16H10ClF3O4S
Molecular Weight390.77 g/mol
Exact Mass389.99
IUPAC Name[4-[(E)-2-(3-chlorophenyl)ethenyl]-2-formylphenyl] trifluoromethanesulfonate
SMILESO=Cc1cc(/C=C/c2cccc(Cl)c2)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H10ClF3O4S/c17-14-3-1-2-11(9-14)4-5-12-6-7-15(13(8-12)10-21)24-25(22,23)16(18,19)20/h1-10H/b5-4+
InChIKeyWAZOPHMLAUHNPR-SNAWJCMRSA-N
XLogP4.55
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.77
LogP ≤ 54.55
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'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-(3-chlorophenyl)ethenyl]-2-formylphenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[(E)-2-(3-chlorophenyl)ethenyl]-2-formylphenyl] trifluoromethanesulfonate (CID 154632411) is [4-[(E)-2-(3-chlorophenyl)ethenyl]-2-formylphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[(E)-2-(3-chlorophenyl)ethenyl]-2-formylphenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[(E)-2-(3-chlorophenyl)ethenyl]-2-formylphenyl] trifluoromethanesulfonate is O=Cc1cc(/C=C/c2cccc(Cl)c2)ccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [4-[(E)-2-(3-chlorophenyl)ethenyl]-2-formylphenyl] trifluoromethanesulfonate?
The InChIKey is WAZOPHMLAUHNPR-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H10ClF3O4S/c17-14-3-1-2-11(9-14)4-5-12-6-7-15(13(8-12)10-21)24-25(22,23)16(18,19)20/h1-10H/b5-4+.
What are the key properties of [4-[(E)-2-(3-chlorophenyl)ethenyl]-2-formylphenyl] trifluoromethanesulfonate?
[4-[(E)-2-(3-chlorophenyl)ethenyl]-2-formylphenyl] trifluoromethanesulfonate has a molecular weight of 390.77 g/mol, XLogP of 4.55, 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-chlorophenyl)ethenyl]-2-formylphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 154632411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).