[4-bromo-3-(bromomethyl)phenyl] trifluoromethanesulfonate

C8H5Br2F3O3S — CID 87367527

IUPAC[4-bromo-3-(bromomethyl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(Br)c(CBr)c1)C(F)(F)F
InChIInChI=1S/C8H5Br2F3O3S/c9-4-5-3-6(1-2-7(5)10)16-17(14,15)8(11,12)13/h1-3H,4H2
InChIKeyUCCMLVHIKHARCK-UHFFFAOYSA-N
MW397.99 g/mol
LogP3.57
Rot. Bonds3

About [4-bromo-3-(bromomethyl)phenyl] trifluoromethanesulfonate

[4-bromo-3-(bromomethyl)phenyl] trifluoromethanesulfonate (PubChem CID 87367527) has the molecular formula C8H5Br2F3O3S and a molecular weight of 397.99 g/mol. Its IUPAC name is [4-bromo-3-(bromomethyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-bromo-3-(bromomethyl)phenyl] trifluoromethanesulfonate
PubChem CID87367527
Molecular FormulaC8H5Br2F3O3S
Molecular Weight397.99 g/mol
Exact Mass395.83
IUPAC Name[4-bromo-3-(bromomethyl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(Br)c(CBr)c1)C(F)(F)F
InChIInChI=1S/C8H5Br2F3O3S/c9-4-5-3-6(1-2-7(5)10)16-17(14,15)8(11,12)13/h1-3H,4H2
InChIKeyUCCMLVHIKHARCK-UHFFFAOYSA-N
XLogP3.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.99
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-bromo-3-(bromomethyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-bromo-3-(bromomethyl)phenyl] trifluoromethanesulfonate (CID 87367527) is [4-bromo-3-(bromomethyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-bromo-3-(bromomethyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-bromo-3-(bromomethyl)phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(Br)c(CBr)c1)C(F)(F)F.
What is the InChIKey of [4-bromo-3-(bromomethyl)phenyl] trifluoromethanesulfonate?
The InChIKey is UCCMLVHIKHARCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Br2F3O3S/c9-4-5-3-6(1-2-7(5)10)16-17(14,15)8(11,12)13/h1-3H,4H2.
What are the key properties of [4-bromo-3-(bromomethyl)phenyl] trifluoromethanesulfonate?
[4-bromo-3-(bromomethyl)phenyl] trifluoromethanesulfonate has a molecular weight of 397.99 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-3-(bromomethyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 87367527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).