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

C9H10BrClO2S — CID 67219826

IUPAC1-(bromomethyl)-2-chloro-4-ethylsulfonylbenzene
SMILESCCS(=O)(=O)c1ccc(CBr)c(Cl)c1
InChIInChI=1S/C9H10BrClO2S/c1-2-14(12,13)8-4-3-7(6-10)9(11)5-8/h3-5H,2,6H2,1H3
InChIKeyRSELXDTVDGEDDD-UHFFFAOYSA-N
MW297.60 g/mol
LogP3.03
Rot. Bonds3

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

1-(bromomethyl)-2-chloro-4-ethylsulfonylbenzene (PubChem CID 67219826) has the molecular formula C9H10BrClO2S and a molecular weight of 297.60 g/mol. Its IUPAC name is 1-(bromomethyl)-2-chloro-4-ethylsulfonylbenzene.

Molecular Properties

Compound Name1-(bromomethyl)-2-chloro-4-ethylsulfonylbenzene
PubChem CID67219826
Molecular FormulaC9H10BrClO2S
Molecular Weight297.60 g/mol
Exact Mass295.93
IUPAC Name1-(bromomethyl)-2-chloro-4-ethylsulfonylbenzene
SMILESCCS(=O)(=O)c1ccc(CBr)c(Cl)c1
InChIInChI=1S/C9H10BrClO2S/c1-2-14(12,13)8-4-3-7(6-10)9(11)5-8/h3-5H,2,6H2,1H3
InChIKeyRSELXDTVDGEDDD-UHFFFAOYSA-N
XLogP3.03
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.60
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(bromomethyl)-2-chloro-4-ethylsulfonylbenzene 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)-2-chloro-4-ethylsulfonylbenzene?
The IUPAC name of 1-(bromomethyl)-2-chloro-4-ethylsulfonylbenzene (CID 67219826) is 1-(bromomethyl)-2-chloro-4-ethylsulfonylbenzene.
What is the SMILES notation for 1-(bromomethyl)-2-chloro-4-ethylsulfonylbenzene?
The canonical SMILES for 1-(bromomethyl)-2-chloro-4-ethylsulfonylbenzene is CCS(=O)(=O)c1ccc(CBr)c(Cl)c1.
What is the InChIKey of 1-(bromomethyl)-2-chloro-4-ethylsulfonylbenzene?
The InChIKey is RSELXDTVDGEDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrClO2S/c1-2-14(12,13)8-4-3-7(6-10)9(11)5-8/h3-5H,2,6H2,1H3.
What are the key properties of 1-(bromomethyl)-2-chloro-4-ethylsulfonylbenzene?
1-(bromomethyl)-2-chloro-4-ethylsulfonylbenzene has a molecular weight of 297.60 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-2-chloro-4-ethylsulfonylbenzene is sourced from PubChem (CID 67219826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).