[4-[2-(4-bromophenyl)ethynyl]phenyl] trifluoromethanesulfonate

C15H8BrF3O3S — CID 10740035

IUPAC[4-[2-(4-bromophenyl)ethynyl]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(C#Cc2ccc(Br)cc2)cc1)C(F)(F)F
InChIInChI=1S/C15H8BrF3O3S/c16-13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)22-23(20,21)15(17,18)19/h3-10H
InChIKeyWYOAHEWNZUDZES-UHFFFAOYSA-N
MW405.19 g/mol
LogP4.08
Rot. Bonds2

About [4-[2-(4-bromophenyl)ethynyl]phenyl] trifluoromethanesulfonate

[4-[2-(4-bromophenyl)ethynyl]phenyl] trifluoromethanesulfonate (PubChem CID 10740035) has the molecular formula C15H8BrF3O3S and a molecular weight of 405.19 g/mol. Its IUPAC name is [4-[2-(4-bromophenyl)ethynyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[2-(4-bromophenyl)ethynyl]phenyl] trifluoromethanesulfonate
PubChem CID10740035
Molecular FormulaC15H8BrF3O3S
Molecular Weight405.19 g/mol
Exact Mass403.93
IUPAC Name[4-[2-(4-bromophenyl)ethynyl]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(C#Cc2ccc(Br)cc2)cc1)C(F)(F)F
InChIInChI=1S/C15H8BrF3O3S/c16-13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)22-23(20,21)15(17,18)19/h3-10H
InChIKeyWYOAHEWNZUDZES-UHFFFAOYSA-N
XLogP4.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.19
LogP ≤ 54.08
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [4-[2-(4-bromophenyl)ethynyl]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-(4-bromophenyl)ethynyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[2-(4-bromophenyl)ethynyl]phenyl] trifluoromethanesulfonate (CID 10740035) is [4-[2-(4-bromophenyl)ethynyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[2-(4-bromophenyl)ethynyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[2-(4-bromophenyl)ethynyl]phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(C#Cc2ccc(Br)cc2)cc1)C(F)(F)F.
What is the InChIKey of [4-[2-(4-bromophenyl)ethynyl]phenyl] trifluoromethanesulfonate?
The InChIKey is WYOAHEWNZUDZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrF3O3S/c16-13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)22-23(20,21)15(17,18)19/h3-10H.
What are the key properties of [4-[2-(4-bromophenyl)ethynyl]phenyl] trifluoromethanesulfonate?
[4-[2-(4-bromophenyl)ethynyl]phenyl] trifluoromethanesulfonate has a molecular weight of 405.19 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-bromophenyl)ethynyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 10740035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).