1-(bromomethyl)-4-chloro-2-methylsulfonylbenzene

C8H8BrClO2S — CID 2761054

IUPAC1-(bromomethyl)-4-chloro-2-methylsulfonylbenzene
SMILESCS(=O)(=O)c1cc(Cl)ccc1CBr
InChIInChI=1S/C8H8BrClO2S/c1-13(11,12)8-4-7(10)3-2-6(8)5-9/h2-4H,5H2,1H3
InChIKeyYPJUEZDBZCTJDB-UHFFFAOYSA-N
MW283.57 g/mol
LogP2.64
Rot. Bonds2

About 1-(bromomethyl)-4-chloro-2-methylsulfonylbenzene

1-(bromomethyl)-4-chloro-2-methylsulfonylbenzene (PubChem CID 2761054) has the molecular formula C8H8BrClO2S and a molecular weight of 283.57 g/mol. Its IUPAC name is 1-(bromomethyl)-4-chloro-2-methylsulfonylbenzene.

Molecular Properties

Compound Name1-(bromomethyl)-4-chloro-2-methylsulfonylbenzene
PubChem CID2761054
Molecular FormulaC8H8BrClO2S
Molecular Weight283.57 g/mol
Exact Mass281.91
IUPAC Name1-(bromomethyl)-4-chloro-2-methylsulfonylbenzene
SMILESCS(=O)(=O)c1cc(Cl)ccc1CBr
InChIInChI=1S/C8H8BrClO2S/c1-13(11,12)8-4-7(10)3-2-6(8)5-9/h2-4H,5H2,1H3
InChIKeyYPJUEZDBZCTJDB-UHFFFAOYSA-N
XLogP2.64
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.57
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(bromomethyl)-4-chloro-2-methylsulfonylbenzene 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 1-(bromomethyl)-4-chloro-2-methylsulfonylbenzene?
The IUPAC name of 1-(bromomethyl)-4-chloro-2-methylsulfonylbenzene (CID 2761054) is 1-(bromomethyl)-4-chloro-2-methylsulfonylbenzene.
What is the SMILES notation for 1-(bromomethyl)-4-chloro-2-methylsulfonylbenzene?
The canonical SMILES for 1-(bromomethyl)-4-chloro-2-methylsulfonylbenzene is CS(=O)(=O)c1cc(Cl)ccc1CBr.
What is the InChIKey of 1-(bromomethyl)-4-chloro-2-methylsulfonylbenzene?
The InChIKey is YPJUEZDBZCTJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrClO2S/c1-13(11,12)8-4-7(10)3-2-6(8)5-9/h2-4H,5H2,1H3.
What are the key properties of 1-(bromomethyl)-4-chloro-2-methylsulfonylbenzene?
1-(bromomethyl)-4-chloro-2-methylsulfonylbenzene has a molecular weight of 283.57 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-chloro-2-methylsulfonylbenzene is sourced from PubChem (CID 2761054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).