1-(3-bromophenyl)ethenyl trifluoromethanesulfonate

C9H6BrF3O3S — CID 86061889

IUPAC1-(3-bromophenyl)ethenyl trifluoromethanesulfonate
SMILESC=C(OS(=O)(=O)C(F)(F)F)c1cccc(Br)c1
InChIInChI=1S/C9H6BrF3O3S/c1-6(7-3-2-4-8(10)5-7)16-17(14,15)9(11,12)13/h2-5H,1H2
InChIKeyNMBYFQHRBJPXDJ-UHFFFAOYSA-N
MW331.11 g/mol
LogP3.29
Rot. Bonds3

About 1-(3-bromophenyl)ethenyl trifluoromethanesulfonate

1-(3-bromophenyl)ethenyl trifluoromethanesulfonate (PubChem CID 86061889) has the molecular formula C9H6BrF3O3S and a molecular weight of 331.11 g/mol. Its IUPAC name is 1-(3-bromophenyl)ethenyl trifluoromethanesulfonate.

Molecular Properties

Compound Name1-(3-bromophenyl)ethenyl trifluoromethanesulfonate
PubChem CID86061889
Molecular FormulaC9H6BrF3O3S
Molecular Weight331.11 g/mol
Exact Mass329.92
IUPAC Name1-(3-bromophenyl)ethenyl trifluoromethanesulfonate
SMILESC=C(OS(=O)(=O)C(F)(F)F)c1cccc(Br)c1
InChIInChI=1S/C9H6BrF3O3S/c1-6(7-3-2-4-8(10)5-7)16-17(14,15)9(11,12)13/h2-5H,1H2
InChIKeyNMBYFQHRBJPXDJ-UHFFFAOYSA-N
XLogP3.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.11
LogP ≤ 53.29
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)ethenyl trifluoromethanesulfonate?
The IUPAC name of 1-(3-bromophenyl)ethenyl trifluoromethanesulfonate (CID 86061889) is 1-(3-bromophenyl)ethenyl trifluoromethanesulfonate.
What is the SMILES notation for 1-(3-bromophenyl)ethenyl trifluoromethanesulfonate?
The canonical SMILES for 1-(3-bromophenyl)ethenyl trifluoromethanesulfonate is C=C(OS(=O)(=O)C(F)(F)F)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)ethenyl trifluoromethanesulfonate?
The InChIKey is NMBYFQHRBJPXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3O3S/c1-6(7-3-2-4-8(10)5-7)16-17(14,15)9(11,12)13/h2-5H,1H2.
What are the key properties of 1-(3-bromophenyl)ethenyl trifluoromethanesulfonate?
1-(3-bromophenyl)ethenyl trifluoromethanesulfonate has a molecular weight of 331.11 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)ethenyl trifluoromethanesulfonate is sourced from PubChem (CID 86061889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).