3-(4-bromo-2,5-dichlorophenoxy)benzenesulfonyl chloride

C12H6BrCl3O3S — CID 112749266

IUPAC3-(4-bromo-2,5-dichlorophenoxy)benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1cccc(Oc2cc(Cl)c(Br)cc2Cl)c1
InChIInChI=1S/C12H6BrCl3O3S/c13-9-5-11(15)12(6-10(9)14)19-7-2-1-3-8(4-7)20(16,17)18/h1-6H
InChIKeyQLILVDMNFGLVGI-UHFFFAOYSA-N
MW416.51 g/mol
LogP5.48
Rot. Bonds3

About 3-(4-bromo-2,5-dichlorophenoxy)benzenesulfonyl chloride

3-(4-bromo-2,5-dichlorophenoxy)benzenesulfonyl chloride (PubChem CID 112749266) has the molecular formula C12H6BrCl3O3S and a molecular weight of 416.51 g/mol. Its IUPAC name is 3-(4-bromo-2,5-dichlorophenoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-(4-bromo-2,5-dichlorophenoxy)benzenesulfonyl chloride
PubChem CID112749266
Molecular FormulaC12H6BrCl3O3S
Molecular Weight416.51 g/mol
Exact Mass413.83
IUPAC Name3-(4-bromo-2,5-dichlorophenoxy)benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1cccc(Oc2cc(Cl)c(Br)cc2Cl)c1
InChIInChI=1S/C12H6BrCl3O3S/c13-9-5-11(15)12(6-10(9)14)19-7-2-1-3-8(4-7)20(16,17)18/h1-6H
InChIKeyQLILVDMNFGLVGI-UHFFFAOYSA-N
XLogP5.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.51
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 3-(4-bromo-2,5-dichlorophenoxy)benzenesulfonyl chloride 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-bromo-2,5-dichlorophenoxy)benzenesulfonyl chloride?
The IUPAC name of 3-(4-bromo-2,5-dichlorophenoxy)benzenesulfonyl chloride (CID 112749266) is 3-(4-bromo-2,5-dichlorophenoxy)benzenesulfonyl chloride.
What is the SMILES notation for 3-(4-bromo-2,5-dichlorophenoxy)benzenesulfonyl chloride?
The canonical SMILES for 3-(4-bromo-2,5-dichlorophenoxy)benzenesulfonyl chloride is O=S(=O)(Cl)c1cccc(Oc2cc(Cl)c(Br)cc2Cl)c1.
What is the InChIKey of 3-(4-bromo-2,5-dichlorophenoxy)benzenesulfonyl chloride?
The InChIKey is QLILVDMNFGLVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrCl3O3S/c13-9-5-11(15)12(6-10(9)14)19-7-2-1-3-8(4-7)20(16,17)18/h1-6H.
What are the key properties of 3-(4-bromo-2,5-dichlorophenoxy)benzenesulfonyl chloride?
3-(4-bromo-2,5-dichlorophenoxy)benzenesulfonyl chloride has a molecular weight of 416.51 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2,5-dichlorophenoxy)benzenesulfonyl chloride is sourced from PubChem (CID 112749266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).