1-(3,5-dichlorophenyl)ethenyl trifluoromethanesulfonate

C9H5Cl2F3O3S — CID 162412067

IUPAC1-(3,5-dichlorophenyl)ethenyl trifluoromethanesulfonate
SMILESC=C(OS(=O)(=O)C(F)(F)F)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C9H5Cl2F3O3S/c1-5(17-18(15,16)9(12,13)14)6-2-7(10)4-8(11)3-6/h2-4H,1H2
InChIKeyNDIBANARHRQPLM-UHFFFAOYSA-N
MW321.10 g/mol
LogP3.83
Rot. Bonds3

About 1-(3,5-dichlorophenyl)ethenyl trifluoromethanesulfonate

1-(3,5-dichlorophenyl)ethenyl trifluoromethanesulfonate (PubChem CID 162412067) has the molecular formula C9H5Cl2F3O3S and a molecular weight of 321.10 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)ethenyl trifluoromethanesulfonate.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)ethenyl trifluoromethanesulfonate
PubChem CID162412067
Molecular FormulaC9H5Cl2F3O3S
Molecular Weight321.10 g/mol
Exact Mass319.93
IUPAC Name1-(3,5-dichlorophenyl)ethenyl trifluoromethanesulfonate
SMILESC=C(OS(=O)(=O)C(F)(F)F)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C9H5Cl2F3O3S/c1-5(17-18(15,16)9(12,13)14)6-2-7(10)4-8(11)3-6/h2-4H,1H2
InChIKeyNDIBANARHRQPLM-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

sodium (Z)-1-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-oxobut-1-en-1-olate
CID 23708699
Trifluoromethanesulfonic acid 1-(4-chlorophenyl)ethenyl ester
CID 11011611
(4-Chlorophenyl)methyl trifluoromethanesulfonate
CID 22244920
1-(3-Chlorophenyl)ethenyl trifluoromethanesulfonate
CID 85845663
1-(3,4-Dichlorophenyl)ethenyl trifluoromethanesulfonate
CID 155664481
(4-Chlorophenyl)methyl trifluoromethanesulfinate
CID 14897616
[(E)-1-(4-chlorophenyl)-2-(trifluoromethyl)but-1-enyl] trifluoromethanesulfonate
CID 122383658
[(E)-1-(3-chlorophenyl)-2-(trifluoromethylsulfanyl)prop-1-enyl] trifluoromethanesulfonate
CID 132551158
[(1R)-1-(3,5-dichlorophenyl)ethyl] methanesulfonate
CID 122699915
2,6-Dichloro-4-methylphenyl trifluoromethanesulfonate
CID 18536033
(2-Chlorophenyl)methyl trifluoromethanesulfonate
CID 21585232
2-(3-Chlorophenyl)ethyl trifluoromethanesulfonate
CID 21800572

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)ethenyl trifluoromethanesulfonate?
The IUPAC name of 1-(3,5-dichlorophenyl)ethenyl trifluoromethanesulfonate (CID 162412067) is 1-(3,5-dichlorophenyl)ethenyl trifluoromethanesulfonate.
What is the SMILES notation for 1-(3,5-dichlorophenyl)ethenyl trifluoromethanesulfonate?
The canonical SMILES for 1-(3,5-dichlorophenyl)ethenyl trifluoromethanesulfonate is C=C(OS(=O)(=O)C(F)(F)F)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-(3,5-dichlorophenyl)ethenyl trifluoromethanesulfonate?
The InChIKey is NDIBANARHRQPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2F3O3S/c1-5(17-18(15,16)9(12,13)14)6-2-7(10)4-8(11)3-6/h2-4H,1H2.
What are the key properties of 1-(3,5-dichlorophenyl)ethenyl trifluoromethanesulfonate?
1-(3,5-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-(3,5-dichlorophenyl)ethenyl trifluoromethanesulfonate is sourced from PubChem (CID 162412067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).