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

C8H8Br2O2S — CID 2761074

IUPAC4-bromo-1-(bromomethyl)-2-methylsulfonylbenzene
SMILESCS(=O)(=O)c1cc(Br)ccc1CBr
InChIInChI=1S/C8H8Br2O2S/c1-13(11,12)8-4-7(10)3-2-6(8)5-9/h2-4H,5H2,1H3
InChIKeyPJFOHHNHJUOESV-UHFFFAOYSA-N
MW328.03 g/mol
LogP2.75
Rot. Bonds2

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

4-bromo-1-(bromomethyl)-2-methylsulfonylbenzene (PubChem CID 2761074) has the molecular formula C8H8Br2O2S and a molecular weight of 328.03 g/mol. Its IUPAC name is 4-bromo-1-(bromomethyl)-2-methylsulfonylbenzene.

Molecular Properties

Compound Name4-bromo-1-(bromomethyl)-2-methylsulfonylbenzene
PubChem CID2761074
Molecular FormulaC8H8Br2O2S
Molecular Weight328.03 g/mol
Exact Mass325.86
IUPAC Name4-bromo-1-(bromomethyl)-2-methylsulfonylbenzene
SMILESCS(=O)(=O)c1cc(Br)ccc1CBr
InChIInChI=1S/C8H8Br2O2S/c1-13(11,12)8-4-7(10)3-2-6(8)5-9/h2-4H,5H2,1H3
InChIKeyPJFOHHNHJUOESV-UHFFFAOYSA-N
XLogP2.75
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.03
LogP ≤ 52.75
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 4-bromo-1-(bromomethyl)-2-methylsulfonylbenzene?
The IUPAC name of 4-bromo-1-(bromomethyl)-2-methylsulfonylbenzene (CID 2761074) is 4-bromo-1-(bromomethyl)-2-methylsulfonylbenzene.
What is the SMILES notation for 4-bromo-1-(bromomethyl)-2-methylsulfonylbenzene?
The canonical SMILES for 4-bromo-1-(bromomethyl)-2-methylsulfonylbenzene is CS(=O)(=O)c1cc(Br)ccc1CBr.
What is the InChIKey of 4-bromo-1-(bromomethyl)-2-methylsulfonylbenzene?
The InChIKey is PJFOHHNHJUOESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Br2O2S/c1-13(11,12)8-4-7(10)3-2-6(8)5-9/h2-4H,5H2,1H3.
What are the key properties of 4-bromo-1-(bromomethyl)-2-methylsulfonylbenzene?
4-bromo-1-(bromomethyl)-2-methylsulfonylbenzene has a molecular weight of 328.03 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(bromomethyl)-2-methylsulfonylbenzene is sourced from PubChem (CID 2761074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).