3-[4-(benzenesulfonyl)-2-bromophenyl]propanal

C15H13BrO3S — CID 86612272

IUPAC3-[4-(benzenesulfonyl)-2-bromophenyl]propanal
SMILESO=CCCc1ccc(S(=O)(=O)c2ccccc2)cc1Br
InChIInChI=1S/C15H13BrO3S/c16-15-11-14(9-8-12(15)5-4-10-17)20(18,19)13-6-2-1-3-7-13/h1-3,6-11H,4-5H2
InChIKeyBYXUUBFORYISQE-UHFFFAOYSA-N
MW353.24 g/mol
LogP3.41
Rot. Bonds5

About 3-[4-(benzenesulfonyl)-2-bromophenyl]propanal

3-[4-(benzenesulfonyl)-2-bromophenyl]propanal (PubChem CID 86612272) has the molecular formula C15H13BrO3S and a molecular weight of 353.24 g/mol. Its IUPAC name is 3-[4-(benzenesulfonyl)-2-bromophenyl]propanal.

Molecular Properties

Compound Name3-[4-(benzenesulfonyl)-2-bromophenyl]propanal
PubChem CID86612272
Molecular FormulaC15H13BrO3S
Molecular Weight353.24 g/mol
Exact Mass351.98
IUPAC Name3-[4-(benzenesulfonyl)-2-bromophenyl]propanal
SMILESO=CCCc1ccc(S(=O)(=O)c2ccccc2)cc1Br
InChIInChI=1S/C15H13BrO3S/c16-15-11-14(9-8-12(15)5-4-10-17)20(18,19)13-6-2-1-3-7-13/h1-3,6-11H,4-5H2
InChIKeyBYXUUBFORYISQE-UHFFFAOYSA-N
XLogP3.41
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.24
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 3-[4-(benzenesulfonyl)-2-bromophenyl]propanal 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 3-[4-(benzenesulfonyl)-2-bromophenyl]propanal?
The IUPAC name of 3-[4-(benzenesulfonyl)-2-bromophenyl]propanal (CID 86612272) is 3-[4-(benzenesulfonyl)-2-bromophenyl]propanal.
What is the SMILES notation for 3-[4-(benzenesulfonyl)-2-bromophenyl]propanal?
The canonical SMILES for 3-[4-(benzenesulfonyl)-2-bromophenyl]propanal is O=CCCc1ccc(S(=O)(=O)c2ccccc2)cc1Br.
What is the InChIKey of 3-[4-(benzenesulfonyl)-2-bromophenyl]propanal?
The InChIKey is BYXUUBFORYISQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO3S/c16-15-11-14(9-8-12(15)5-4-10-17)20(18,19)13-6-2-1-3-7-13/h1-3,6-11H,4-5H2.
What are the key properties of 3-[4-(benzenesulfonyl)-2-bromophenyl]propanal?
3-[4-(benzenesulfonyl)-2-bromophenyl]propanal has a molecular weight of 353.24 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(benzenesulfonyl)-2-bromophenyl]propanal is sourced from PubChem (CID 86612272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).