[4-formyl-2-[2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl] trifluoromethanesulfonate

C17H10F6O4S — CID 154068655

IUPAC[4-formyl-2-[2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl] trifluoromethanesulfonate
SMILESO=Cc1ccc(OS(=O)(=O)C(F)(F)F)c(C=Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C17H10F6O4S/c18-16(19,20)14-3-1-2-11(9-14)4-6-13-8-12(10-24)5-7-15(13)27-28(25,26)17(21,22)23/h1-10H
InChIKeyCLIOZZYMDMQEET-UHFFFAOYSA-N
MW424.32 g/mol
LogP4.92
Rot. Bonds5

About [4-formyl-2-[2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl] trifluoromethanesulfonate

[4-formyl-2-[2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl] trifluoromethanesulfonate (PubChem CID 154068655) has the molecular formula C17H10F6O4S and a molecular weight of 424.32 g/mol. Its IUPAC name is [4-formyl-2-[2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-formyl-2-[2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl] trifluoromethanesulfonate
PubChem CID154068655
Molecular FormulaC17H10F6O4S
Molecular Weight424.32 g/mol
Exact Mass424.02
IUPAC Name[4-formyl-2-[2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl] trifluoromethanesulfonate
SMILESO=Cc1ccc(OS(=O)(=O)C(F)(F)F)c(C=Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C17H10F6O4S/c18-16(19,20)14-3-1-2-11(9-14)4-6-13-8-12(10-24)5-7-15(13)27-28(25,26)17(21,22)23/h1-10H
InChIKeyCLIOZZYMDMQEET-UHFFFAOYSA-N
XLogP4.92
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.32
LogP ≤ 54.92
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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Related Compounds

3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]benzaldehyde
CID 122476067
[2-formyl-4-[(E)-prop-1-enyl]phenyl] trifluoromethanesulfonate
CID 166974078
3-fluoro-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]benzaldehyde
CID 122476262
3-(trifluoromethoxy)-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]benzaldehyde
CID 122475563
(5-formyl-2-nitrophenyl) trifluoromethanesulfonate
CID 10924535
3-(trifluoromethyl)benzaldehyde;3-(trifluoromethyl)benzamide;chloride
CID 157401586
(3-formylphenyl) 3-(trifluoromethyl)benzenesulfonate
CID 31481311
(4-chloro-2-formylphenyl) trifluoromethanesulfonate
CID 11737792
5-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-2-hydroxybenzaldehyde
CID 122476274
3-[3-(trifluoromethyl)phenoxy]benzaldehyde
CID 522711
6-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]pyridine-2-carbaldehyde
CID 122476089
[2-[(Z)-prop-1-enyl]-4-[2-[3-[(Z)-prop-1-enyl]-4-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]phenyl] trifluoromethanesulfonate
CID 87583736

Frequently Asked Questions

What is the IUPAC name of [4-formyl-2-[2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-formyl-2-[2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl] trifluoromethanesulfonate (CID 154068655) is [4-formyl-2-[2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-formyl-2-[2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-formyl-2-[2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl] trifluoromethanesulfonate is O=Cc1ccc(OS(=O)(=O)C(F)(F)F)c(C=Cc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of [4-formyl-2-[2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl] trifluoromethanesulfonate?
The InChIKey is CLIOZZYMDMQEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F6O4S/c18-16(19,20)14-3-1-2-11(9-14)4-6-13-8-12(10-24)5-7-15(13)27-28(25,26)17(21,22)23/h1-10H.
What are the key properties of [4-formyl-2-[2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl] trifluoromethanesulfonate?
[4-formyl-2-[2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl] trifluoromethanesulfonate has a molecular weight of 424.32 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-formyl-2-[2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 154068655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).