1-bromo-4-chloro-2-methyl-5-methylsulfonylbenzene

C8H8BrClO2S — CID 10221442

IUPAC1-bromo-4-chloro-2-methyl-5-methylsulfonylbenzene
SMILESCc1cc(Cl)c(S(C)(=O)=O)cc1Br
InChIInChI=1S/C8H8BrClO2S/c1-5-3-7(10)8(4-6(5)9)13(2,11)12/h3-4H,1-2H3
InChIKeyJPZUDRYWJRZYQB-UHFFFAOYSA-N
MW283.57 g/mol
LogP2.81
Rot. Bonds1

About 1-bromo-4-chloro-2-methyl-5-methylsulfonylbenzene

1-bromo-4-chloro-2-methyl-5-methylsulfonylbenzene (PubChem CID 10221442) has the molecular formula C8H8BrClO2S and a molecular weight of 283.57 g/mol. Its IUPAC name is 1-bromo-4-chloro-2-methyl-5-methylsulfonylbenzene.

Molecular Properties

Compound Name1-bromo-4-chloro-2-methyl-5-methylsulfonylbenzene
PubChem CID10221442
Molecular FormulaC8H8BrClO2S
Molecular Weight283.57 g/mol
Exact Mass281.91
IUPAC Name1-bromo-4-chloro-2-methyl-5-methylsulfonylbenzene
SMILESCc1cc(Cl)c(S(C)(=O)=O)cc1Br
InChIInChI=1S/C8H8BrClO2S/c1-5-3-7(10)8(4-6(5)9)13(2,11)12/h3-4H,1-2H3
InChIKeyJPZUDRYWJRZYQB-UHFFFAOYSA-N
XLogP2.81
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.57
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-bromo-4-chloro-2-methyl-5-methylsulfonylbenzene 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-bromo-4-chloro-2-methyl-5-methylsulfonylbenzene?
The IUPAC name of 1-bromo-4-chloro-2-methyl-5-methylsulfonylbenzene (CID 10221442) is 1-bromo-4-chloro-2-methyl-5-methylsulfonylbenzene.
What is the SMILES notation for 1-bromo-4-chloro-2-methyl-5-methylsulfonylbenzene?
The canonical SMILES for 1-bromo-4-chloro-2-methyl-5-methylsulfonylbenzene is Cc1cc(Cl)c(S(C)(=O)=O)cc1Br.
What is the InChIKey of 1-bromo-4-chloro-2-methyl-5-methylsulfonylbenzene?
The InChIKey is JPZUDRYWJRZYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrClO2S/c1-5-3-7(10)8(4-6(5)9)13(2,11)12/h3-4H,1-2H3.
What are the key properties of 1-bromo-4-chloro-2-methyl-5-methylsulfonylbenzene?
1-bromo-4-chloro-2-methyl-5-methylsulfonylbenzene has a molecular weight of 283.57 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-chloro-2-methyl-5-methylsulfonylbenzene is sourced from PubChem (CID 10221442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).