1-(bromomethyl)-3-methylsulfonylbenzene

C8H9BrO2S — CID 22456694

IUPAC1-(bromomethyl)-3-methylsulfonylbenzene
SMILESCS(=O)(=O)c1cccc(CBr)c1
InChIInChI=1S/C8H9BrO2S/c1-12(10,11)8-4-2-3-7(5-8)6-9/h2-5H,6H2,1H3
InChIKeyJRXBZWXKAYJVRI-UHFFFAOYSA-N
MW249.13 g/mol
LogP1.99
Rot. Bonds2

About 1-(bromomethyl)-3-methylsulfonylbenzene

1-(bromomethyl)-3-methylsulfonylbenzene (PubChem CID 22456694) has the molecular formula C8H9BrO2S and a molecular weight of 249.13 g/mol. Its IUPAC name is 1-(bromomethyl)-3-methylsulfonylbenzene.

Molecular Properties

Compound Name1-(bromomethyl)-3-methylsulfonylbenzene
PubChem CID22456694
Molecular FormulaC8H9BrO2S
Molecular Weight249.13 g/mol
Exact Mass247.95
IUPAC Name1-(bromomethyl)-3-methylsulfonylbenzene
SMILESCS(=O)(=O)c1cccc(CBr)c1
InChIInChI=1S/C8H9BrO2S/c1-12(10,11)8-4-2-3-7(5-8)6-9/h2-5H,6H2,1H3
InChIKeyJRXBZWXKAYJVRI-UHFFFAOYSA-N
XLogP1.99
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.13
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(bromomethyl)-3-methylsulfonylbenzene 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

N-methyl-1-(3-methylsulfonylphenyl)methanamine
CID 58293040
2-(3-methylsulfonylphenyl)ethanol
CID 68870168
2-methyl-1-(3-methylsulfonylphenyl)propan-2-amine
CID 82618444
acetic acid;(3-methylsulfonylphenyl)methanamine
CID 86081139
1-(2-methylpent-3-ynyl)-3-methylsulfonylbenzene
CID 83926478
4-[(3-methylsulfonylphenyl)methyl]piperidine
CID 84804489
5-(3-methylsulfonylphenyl)pentan-2-amine
CID 83926465
N'-[(3-methylsulfonylphenyl)methyl]oxamide
CID 168950555
1-(buta-1,3-dien-2-yloxymethyl)-3-methylsulfonylbenzene
CID 123543652
3-(3-methylsulfonylphenyl)propyl thiocyanate
CID 112717687
1-(3-methylsulfonylphenyl)-2-phenylethanol
CID 114976498
3-methylsulfonylbenzenesulfonamide;hydrochloride
CID 172691071

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3-methylsulfonylbenzene?
The IUPAC name of 1-(bromomethyl)-3-methylsulfonylbenzene (CID 22456694) is 1-(bromomethyl)-3-methylsulfonylbenzene.
What is the SMILES notation for 1-(bromomethyl)-3-methylsulfonylbenzene?
The canonical SMILES for 1-(bromomethyl)-3-methylsulfonylbenzene is CS(=O)(=O)c1cccc(CBr)c1.
What is the InChIKey of 1-(bromomethyl)-3-methylsulfonylbenzene?
The InChIKey is JRXBZWXKAYJVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrO2S/c1-12(10,11)8-4-2-3-7(5-8)6-9/h2-5H,6H2,1H3.
What are the key properties of 1-(bromomethyl)-3-methylsulfonylbenzene?
1-(bromomethyl)-3-methylsulfonylbenzene has a molecular weight of 249.13 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3-methylsulfonylbenzene is sourced from PubChem (CID 22456694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).