[2-(bromomethyl)phenyl] trifluoromethanesulfonate

C8H6BrF3O3S — CID 71350324

IUPAC[2-(bromomethyl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccccc1CBr)C(F)(F)F
InChIInChI=1S/C8H6BrF3O3S/c9-5-6-3-1-2-4-7(6)15-16(13,14)8(10,11)12/h1-4H,5H2
InChIKeyQZWZMOSCQQTGIH-UHFFFAOYSA-N
MW319.10 g/mol
LogP2.81
Rot. Bonds3

About [2-(bromomethyl)phenyl] trifluoromethanesulfonate

[2-(bromomethyl)phenyl] trifluoromethanesulfonate (PubChem CID 71350324) has the molecular formula C8H6BrF3O3S and a molecular weight of 319.10 g/mol. Its IUPAC name is [2-(bromomethyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(bromomethyl)phenyl] trifluoromethanesulfonate
PubChem CID71350324
Molecular FormulaC8H6BrF3O3S
Molecular Weight319.10 g/mol
Exact Mass317.92
IUPAC Name[2-(bromomethyl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccccc1CBr)C(F)(F)F
InChIInChI=1S/C8H6BrF3O3S/c9-5-6-3-1-2-4-7(6)15-16(13,14)8(10,11)12/h1-4H,5H2
InChIKeyQZWZMOSCQQTGIH-UHFFFAOYSA-N
XLogP2.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.10
LogP ≤ 52.81
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 [2-(bromomethyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-(bromomethyl)phenyl] trifluoromethanesulfonate (CID 71350324) is [2-(bromomethyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-(bromomethyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-(bromomethyl)phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccccc1CBr)C(F)(F)F.
What is the InChIKey of [2-(bromomethyl)phenyl] trifluoromethanesulfonate?
The InChIKey is QZWZMOSCQQTGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF3O3S/c9-5-6-3-1-2-4-7(6)15-16(13,14)8(10,11)12/h1-4H,5H2.
What are the key properties of [2-(bromomethyl)phenyl] trifluoromethanesulfonate?
[2-(bromomethyl)phenyl] trifluoromethanesulfonate has a molecular weight of 319.10 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 71350324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).