1-(bromomethyl)-4-methylsulfonylbenzene

C8H9BrO2S — CID 2733581

IUPAC1-(bromomethyl)-4-methylsulfonylbenzene
SMILESCS(=O)(=O)c1ccc(CBr)cc1
InChIInChI=1S/C8H9BrO2S/c1-12(10,11)8-4-2-7(6-9)3-5-8/h2-5H,6H2,1H3
InChIKeyHGKPAXHJTMHWAH-UHFFFAOYSA-N
MW249.13 g/mol
LogP1.99
Rot. Bonds2

About 1-(bromomethyl)-4-methylsulfonylbenzene

1-(bromomethyl)-4-methylsulfonylbenzene (PubChem CID 2733581) has the molecular formula C8H9BrO2S and a molecular weight of 249.13 g/mol. Its IUPAC name is 1-(bromomethyl)-4-methylsulfonylbenzene.

Molecular Properties

Compound Name1-(bromomethyl)-4-methylsulfonylbenzene
PubChem CID2733581
Molecular FormulaC8H9BrO2S
Molecular Weight249.13 g/mol
Exact Mass247.95
IUPAC Name1-(bromomethyl)-4-methylsulfonylbenzene
SMILESCS(=O)(=O)c1ccc(CBr)cc1
InChIInChI=1S/C8H9BrO2S/c1-12(10,11)8-4-2-7(6-9)3-5-8/h2-5H,6H2,1H3
InChIKeyHGKPAXHJTMHWAH-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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-methylsulfonylbenzene?
The IUPAC name of 1-(bromomethyl)-4-methylsulfonylbenzene (CID 2733581) is 1-(bromomethyl)-4-methylsulfonylbenzene.
What is the SMILES notation for 1-(bromomethyl)-4-methylsulfonylbenzene?
The canonical SMILES for 1-(bromomethyl)-4-methylsulfonylbenzene is CS(=O)(=O)c1ccc(CBr)cc1.
What is the InChIKey of 1-(bromomethyl)-4-methylsulfonylbenzene?
The InChIKey is HGKPAXHJTMHWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrO2S/c1-12(10,11)8-4-2-7(6-9)3-5-8/h2-5H,6H2,1H3.
What are the key properties of 1-(bromomethyl)-4-methylsulfonylbenzene?
1-(bromomethyl)-4-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)-4-methylsulfonylbenzene is sourced from PubChem (CID 2733581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).