[4-bromo-5-(bromomethyl)-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate

C9H4Br2F6O6S2 — CID 87367295

IUPAC[4-bromo-5-(bromomethyl)-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(Br)c(CBr)cc1OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H4Br2F6O6S2/c10-3-4-1-6(22-24(18,19)8(12,13)14)7(2-5(4)11)23-25(20,21)9(15,16)17/h1-2H,3H2
InChIKeyOZKKVFJUBCWEPD-UHFFFAOYSA-N
MW546.06 g/mol
LogP3.80
Rot. Bonds5

About [4-bromo-5-(bromomethyl)-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate

[4-bromo-5-(bromomethyl)-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate (PubChem CID 87367295) has the molecular formula C9H4Br2F6O6S2 and a molecular weight of 546.06 g/mol. Its IUPAC name is [4-bromo-5-(bromomethyl)-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-bromo-5-(bromomethyl)-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
PubChem CID87367295
Molecular FormulaC9H4Br2F6O6S2
Molecular Weight546.06 g/mol
Exact Mass543.77
IUPAC Name[4-bromo-5-(bromomethyl)-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(Br)c(CBr)cc1OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H4Br2F6O6S2/c10-3-4-1-6(22-24(18,19)8(12,13)14)7(2-5(4)11)23-25(20,21)9(15,16)17/h1-2H,3H2
InChIKeyOZKKVFJUBCWEPD-UHFFFAOYSA-N
XLogP3.80
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.06
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-5-(bromomethyl)-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-bromo-5-(bromomethyl)-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate (CID 87367295) is [4-bromo-5-(bromomethyl)-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-bromo-5-(bromomethyl)-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-bromo-5-(bromomethyl)-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(Br)c(CBr)cc1OS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [4-bromo-5-(bromomethyl)-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The InChIKey is OZKKVFJUBCWEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Br2F6O6S2/c10-3-4-1-6(22-24(18,19)8(12,13)14)7(2-5(4)11)23-25(20,21)9(15,16)17/h1-2H,3H2.
What are the key properties of [4-bromo-5-(bromomethyl)-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
[4-bromo-5-(bromomethyl)-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate has a molecular weight of 546.06 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-5-(bromomethyl)-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 87367295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).