4-bromo-1-(bromomethyl)-2-(4-methylsulfonylphenoxy)benzene

C14H12Br2O3S — CID 107087837

IUPAC4-bromo-1-(bromomethyl)-2-(4-methylsulfonylphenoxy)benzene
SMILESCS(=O)(=O)c1ccc(Oc2cc(Br)ccc2CBr)cc1
InChIInChI=1S/C14H12Br2O3S/c1-20(17,18)13-6-4-12(5-7-13)19-14-8-11(16)3-2-10(14)9-15/h2-8H,9H2,1H3
InChIKeyYEQRLNBVPHXRHB-UHFFFAOYSA-N
MW420.12 g/mol
LogP4.54
Rot. Bonds4

About 4-bromo-1-(bromomethyl)-2-(4-methylsulfonylphenoxy)benzene

4-bromo-1-(bromomethyl)-2-(4-methylsulfonylphenoxy)benzene (PubChem CID 107087837) has the molecular formula C14H12Br2O3S and a molecular weight of 420.12 g/mol. Its IUPAC name is 4-bromo-1-(bromomethyl)-2-(4-methylsulfonylphenoxy)benzene.

Molecular Properties

Compound Name4-bromo-1-(bromomethyl)-2-(4-methylsulfonylphenoxy)benzene
PubChem CID107087837
Molecular FormulaC14H12Br2O3S
Molecular Weight420.12 g/mol
Exact Mass417.89
IUPAC Name4-bromo-1-(bromomethyl)-2-(4-methylsulfonylphenoxy)benzene
SMILESCS(=O)(=O)c1ccc(Oc2cc(Br)ccc2CBr)cc1
InChIInChI=1S/C14H12Br2O3S/c1-20(17,18)13-6-4-12(5-7-13)19-14-8-11(16)3-2-10(14)9-15/h2-8H,9H2,1H3
InChIKeyYEQRLNBVPHXRHB-UHFFFAOYSA-N
XLogP4.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.12
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-bromo-1-(bromomethyl)-2-(4-methylsulfonylphenoxy)benzene with MolForge

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

Launch Full Analysis

Related Compounds

4-bromo-1-(bromomethyl)-2-(4-fluorophenoxy)benzene
CID 107087063
4-bromo-1-(bromomethyl)-2-(4-fluoro-3-methylphenoxy)benzene
CID 107088968
4-bromo-1-(bromomethyl)-2-(3-fluoro-4-methylphenoxy)benzene
CID 107169735
4-bromo-2-fluoro-1-[(4-methylsulfonylphenoxy)methyl]benzene
CID 47111059
1-[5-bromo-2-(bromomethyl)phenoxy]-2-methyl-3-nitrobenzene
CID 107088078
1-bromo-3-methoxy-5-(4-methylsulfonylphenoxy)benzene
CID 66682317
[2-bromo-6-(4-methylsulfonylphenoxy)phenyl]methanamine
CID 114879942
4-[5-bromo-2-(bromomethyl)phenoxy]-1-propan-2-ylpyrazole
CID 107089280
N-[[4-bromo-2-(4-bromophenoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63552178
4-chloro-2-(chloromethyl)-1-(4-methylsulfonylphenoxy)benzene
CID 114847043
N-(4-bromo-2-phenoxyphenyl)-4-methoxybenzenesulfonamide
CID 68974633
4-bromo-1-(chloromethyl)-2-(4-chlorophenoxy)benzene
CID 43174130

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(bromomethyl)-2-(4-methylsulfonylphenoxy)benzene?
The IUPAC name of 4-bromo-1-(bromomethyl)-2-(4-methylsulfonylphenoxy)benzene (CID 107087837) is 4-bromo-1-(bromomethyl)-2-(4-methylsulfonylphenoxy)benzene.
What is the SMILES notation for 4-bromo-1-(bromomethyl)-2-(4-methylsulfonylphenoxy)benzene?
The canonical SMILES for 4-bromo-1-(bromomethyl)-2-(4-methylsulfonylphenoxy)benzene is CS(=O)(=O)c1ccc(Oc2cc(Br)ccc2CBr)cc1.
What is the InChIKey of 4-bromo-1-(bromomethyl)-2-(4-methylsulfonylphenoxy)benzene?
The InChIKey is YEQRLNBVPHXRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2O3S/c1-20(17,18)13-6-4-12(5-7-13)19-14-8-11(16)3-2-10(14)9-15/h2-8H,9H2,1H3.
What are the key properties of 4-bromo-1-(bromomethyl)-2-(4-methylsulfonylphenoxy)benzene?
4-bromo-1-(bromomethyl)-2-(4-methylsulfonylphenoxy)benzene has a molecular weight of 420.12 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(bromomethyl)-2-(4-methylsulfonylphenoxy)benzene is sourced from PubChem (CID 107087837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).