[4-(2-bromoethyl)phenyl] trifluoromethanesulfonate

C9H8BrF3O3S — CID 134897930

IUPAC[4-(2-bromoethyl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(CCBr)cc1)C(F)(F)F
InChIInChI=1S/C9H8BrF3O3S/c10-6-5-7-1-3-8(4-2-7)16-17(14,15)9(11,12)13/h1-4H,5-6H2
InChIKeyWIXQCTLRMDHODY-UHFFFAOYSA-N
MW333.12 g/mol
LogP2.85
Rot. Bonds4

About [4-(2-bromoethyl)phenyl] trifluoromethanesulfonate

[4-(2-bromoethyl)phenyl] trifluoromethanesulfonate (PubChem CID 134897930) has the molecular formula C9H8BrF3O3S and a molecular weight of 333.12 g/mol. Its IUPAC name is [4-(2-bromoethyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(2-bromoethyl)phenyl] trifluoromethanesulfonate
PubChem CID134897930
Molecular FormulaC9H8BrF3O3S
Molecular Weight333.12 g/mol
Exact Mass331.93
IUPAC Name[4-(2-bromoethyl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(CCBr)cc1)C(F)(F)F
InChIInChI=1S/C9H8BrF3O3S/c10-6-5-7-1-3-8(4-2-7)16-17(14,15)9(11,12)13/h1-4H,5-6H2
InChIKeyWIXQCTLRMDHODY-UHFFFAOYSA-N
XLogP2.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.12
LogP ≤ 52.85
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'}

Analyze [4-(2-bromoethyl)phenyl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromoethyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-(2-bromoethyl)phenyl] trifluoromethanesulfonate (CID 134897930) is [4-(2-bromoethyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(2-bromoethyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-(2-bromoethyl)phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(CCBr)cc1)C(F)(F)F.
What is the InChIKey of [4-(2-bromoethyl)phenyl] trifluoromethanesulfonate?
The InChIKey is WIXQCTLRMDHODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF3O3S/c10-6-5-7-1-3-8(4-2-7)16-17(14,15)9(11,12)13/h1-4H,5-6H2.
What are the key properties of [4-(2-bromoethyl)phenyl] trifluoromethanesulfonate?
[4-(2-bromoethyl)phenyl] trifluoromethanesulfonate has a molecular weight of 333.12 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromoethyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 134897930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).