1-(3,4-dichlorophenyl)ethenyl trifluoromethanesulfonate

C9H5Cl2F3O3S — CID 155664481

IUPAC1-(3,4-dichlorophenyl)ethenyl trifluoromethanesulfonate
SMILESC=C(OS(=O)(=O)C(F)(F)F)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H5Cl2F3O3S/c1-5(17-18(15,16)9(12,13)14)6-2-3-7(10)8(11)4-6/h2-4H,1H2
InChIKeyKRTKXWLPQLFJMR-UHFFFAOYSA-N
MW321.10 g/mol
LogP3.83
Rot. Bonds3

About 1-(3,4-dichlorophenyl)ethenyl trifluoromethanesulfonate

1-(3,4-dichlorophenyl)ethenyl trifluoromethanesulfonate (PubChem CID 155664481) has the molecular formula C9H5Cl2F3O3S and a molecular weight of 321.10 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)ethenyl trifluoromethanesulfonate.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)ethenyl trifluoromethanesulfonate
PubChem CID155664481
Molecular FormulaC9H5Cl2F3O3S
Molecular Weight321.10 g/mol
Exact Mass319.93
IUPAC Name1-(3,4-dichlorophenyl)ethenyl trifluoromethanesulfonate
SMILESC=C(OS(=O)(=O)C(F)(F)F)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H5Cl2F3O3S/c1-5(17-18(15,16)9(12,13)14)6-2-3-7(10)8(11)4-6/h2-4H,1H2
InChIKeyKRTKXWLPQLFJMR-UHFFFAOYSA-N
XLogP3.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.10
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

CID 11011611
CID 11011611
CID 22244920
CID 22244920
CID 85845663
CID 85845663
CID 150361274
CID 150361274
CID 14897612
CID 14897612
CID 14897616
CID 14897616
CID 122383658
CID 122383658
CID 132551156
CID 132551156
CID 132551158
CID 132551158
CID 162412067
CID 162412067
CID 21585232
CID 21585232
CID 23567139
CID 23567139

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)ethenyl trifluoromethanesulfonate?
The IUPAC name of 1-(3,4-dichlorophenyl)ethenyl trifluoromethanesulfonate (CID 155664481) is 1-(3,4-dichlorophenyl)ethenyl trifluoromethanesulfonate.
What is the SMILES notation for 1-(3,4-dichlorophenyl)ethenyl trifluoromethanesulfonate?
The canonical SMILES for 1-(3,4-dichlorophenyl)ethenyl trifluoromethanesulfonate is C=C(OS(=O)(=O)C(F)(F)F)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)ethenyl trifluoromethanesulfonate?
The InChIKey is KRTKXWLPQLFJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2F3O3S/c1-5(17-18(15,16)9(12,13)14)6-2-3-7(10)8(11)4-6/h2-4H,1H2.
What are the key properties of 1-(3,4-dichlorophenyl)ethenyl trifluoromethanesulfonate?
1-(3,4-dichlorophenyl)ethenyl trifluoromethanesulfonate has a molecular weight of 321.10 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)ethenyl trifluoromethanesulfonate is sourced from PubChem (CID 155664481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).