(3-bromo-4-methylphenyl) trifluoromethanesulfonate

C8H6BrF3O3S — CID 122200862

IUPAC(3-bromo-4-methylphenyl) trifluoromethanesulfonate
SMILESCc1ccc(OS(=O)(=O)C(F)(F)F)cc1Br
InChIInChI=1S/C8H6BrF3O3S/c1-5-2-3-6(4-7(5)9)15-16(13,14)8(10,11)12/h2-4H,1H3
InChIKeyUKMLODQWYXTUNX-UHFFFAOYSA-N
MW319.10 g/mol
LogP2.99
Rot. Bonds2

About (3-bromo-4-methylphenyl) trifluoromethanesulfonate

(3-bromo-4-methylphenyl) trifluoromethanesulfonate (PubChem CID 122200862) has the molecular formula C8H6BrF3O3S and a molecular weight of 319.10 g/mol. Its IUPAC name is (3-bromo-4-methylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-bromo-4-methylphenyl) trifluoromethanesulfonate
PubChem CID122200862
Molecular FormulaC8H6BrF3O3S
Molecular Weight319.10 g/mol
Exact Mass317.92
IUPAC Name(3-bromo-4-methylphenyl) trifluoromethanesulfonate
SMILESCc1ccc(OS(=O)(=O)C(F)(F)F)cc1Br
InChIInChI=1S/C8H6BrF3O3S/c1-5-2-3-6(4-7(5)9)15-16(13,14)8(10,11)12/h2-4H,1H3
InChIKeyUKMLODQWYXTUNX-UHFFFAOYSA-N
XLogP2.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.10
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 (3-bromo-4-methylphenyl) trifluoromethanesulfonate?
The IUPAC name of (3-bromo-4-methylphenyl) trifluoromethanesulfonate (CID 122200862) is (3-bromo-4-methylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (3-bromo-4-methylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (3-bromo-4-methylphenyl) trifluoromethanesulfonate is Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1Br.
What is the InChIKey of (3-bromo-4-methylphenyl) trifluoromethanesulfonate?
The InChIKey is UKMLODQWYXTUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF3O3S/c1-5-2-3-6(4-7(5)9)15-16(13,14)8(10,11)12/h2-4H,1H3.
What are the key properties of (3-bromo-4-methylphenyl) trifluoromethanesulfonate?
(3-bromo-4-methylphenyl) trifluoromethanesulfonate has a molecular weight of 319.10 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-methylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 122200862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).