2-(bromomethyl)-1,3-dichloro-5-methylsulfonylbenzene

C8H7BrCl2O2S — CID 53403733

IUPAC2-(bromomethyl)-1,3-dichloro-5-methylsulfonylbenzene
SMILESCS(=O)(=O)c1cc(Cl)c(CBr)c(Cl)c1
InChIInChI=1S/C8H7BrCl2O2S/c1-14(12,13)5-2-7(10)6(4-9)8(11)3-5/h2-3H,4H2,1H3
InChIKeyWRQHUFFFTMGIFV-UHFFFAOYSA-N
MW318.02 g/mol
LogP3.29
Rot. Bonds2

About 2-(bromomethyl)-1,3-dichloro-5-methylsulfonylbenzene

2-(bromomethyl)-1,3-dichloro-5-methylsulfonylbenzene (PubChem CID 53403733) has the molecular formula C8H7BrCl2O2S and a molecular weight of 318.02 g/mol. Its IUPAC name is 2-(bromomethyl)-1,3-dichloro-5-methylsulfonylbenzene.

Molecular Properties

Compound Name2-(bromomethyl)-1,3-dichloro-5-methylsulfonylbenzene
PubChem CID53403733
Molecular FormulaC8H7BrCl2O2S
Molecular Weight318.02 g/mol
Exact Mass315.87
IUPAC Name2-(bromomethyl)-1,3-dichloro-5-methylsulfonylbenzene
SMILESCS(=O)(=O)c1cc(Cl)c(CBr)c(Cl)c1
InChIInChI=1S/C8H7BrCl2O2S/c1-14(12,13)5-2-7(10)6(4-9)8(11)3-5/h2-3H,4H2,1H3
InChIKeyWRQHUFFFTMGIFV-UHFFFAOYSA-N
XLogP3.29
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.02
LogP ≤ 53.29
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 2-(bromomethyl)-1,3-dichloro-5-methylsulfonylbenzene?
The IUPAC name of 2-(bromomethyl)-1,3-dichloro-5-methylsulfonylbenzene (CID 53403733) is 2-(bromomethyl)-1,3-dichloro-5-methylsulfonylbenzene.
What is the SMILES notation for 2-(bromomethyl)-1,3-dichloro-5-methylsulfonylbenzene?
The canonical SMILES for 2-(bromomethyl)-1,3-dichloro-5-methylsulfonylbenzene is CS(=O)(=O)c1cc(Cl)c(CBr)c(Cl)c1.
What is the InChIKey of 2-(bromomethyl)-1,3-dichloro-5-methylsulfonylbenzene?
The InChIKey is WRQHUFFFTMGIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrCl2O2S/c1-14(12,13)5-2-7(10)6(4-9)8(11)3-5/h2-3H,4H2,1H3.
What are the key properties of 2-(bromomethyl)-1,3-dichloro-5-methylsulfonylbenzene?
2-(bromomethyl)-1,3-dichloro-5-methylsulfonylbenzene has a molecular weight of 318.02 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1,3-dichloro-5-methylsulfonylbenzene is sourced from PubChem (CID 53403733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).