1-(2,5-dibromo-4-methylphenyl)-2-methylsulfonylpropan-1-one

C11H12Br2O3S — CID 104518231

IUPAC1-(2,5-dibromo-4-methylphenyl)-2-methylsulfonylpropan-1-one
SMILESCc1cc(Br)c(C(=O)C(C)S(C)(=O)=O)cc1Br
InChIInChI=1S/C11H12Br2O3S/c1-6-4-10(13)8(5-9(6)12)11(14)7(2)17(3,15)16/h4-5,7H,1-3H3
InChIKeyJSAORVCFPIBYPH-UHFFFAOYSA-N
MW384.09 g/mol
LogP3.14
Rot. Bonds3

About 1-(2,5-dibromo-4-methylphenyl)-2-methylsulfonylpropan-1-one

1-(2,5-dibromo-4-methylphenyl)-2-methylsulfonylpropan-1-one (PubChem CID 104518231) has the molecular formula C11H12Br2O3S and a molecular weight of 384.09 g/mol. Its IUPAC name is 1-(2,5-dibromo-4-methylphenyl)-2-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-(2,5-dibromo-4-methylphenyl)-2-methylsulfonylpropan-1-one
PubChem CID104518231
Molecular FormulaC11H12Br2O3S
Molecular Weight384.09 g/mol
Exact Mass381.89
IUPAC Name1-(2,5-dibromo-4-methylphenyl)-2-methylsulfonylpropan-1-one
SMILESCc1cc(Br)c(C(=O)C(C)S(C)(=O)=O)cc1Br
InChIInChI=1S/C11H12Br2O3S/c1-6-4-10(13)8(5-9(6)12)11(14)7(2)17(3,15)16/h4-5,7H,1-3H3
InChIKeyJSAORVCFPIBYPH-UHFFFAOYSA-N
XLogP3.14
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.09
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-2,5-dimethylphenyl)-2-methylsulfonylpropan-1-one
CID 104518165
1-(2,5-dibromo-4-methylphenyl)-2,3-dimethylbutan-1-one
CID 81474226
2-chloro-1-(2,5-dibromo-4-methylphenyl)propan-1-one
CID 81468478
1-(2,5-dibromo-4-methylphenyl)-2-methylbutan-1-one
CID 81468688
1-(4-amino-2-bromophenyl)-2-methylsulfonylpropan-1-one
CID 104522560
1-(2,5-dibromo-4-methylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
CID 103309437
1-(4-methoxy-2,5-dimethylphenyl)-2-methylsulfonylpropan-1-one
CID 115797703
N-(5-bromo-4-methyl-2-pyridinyl)-2-methylsulfonylpropanamide
CID 112697409
1-(2,5-dibromo-4-methylphenyl)-2-ethylhexan-1-one
CID 81468373
1-(2,5-dibromo-4-methylphenyl)-2,2-dimethylpropan-1-one
CID 81468584
1-(4-amino-3-methylphenyl)-2-methylsulfonylpropan-1-one
CID 104522550
N-(4-bromo-2,6-dimethylphenyl)-2-methylsulfonylpropanamide
CID 112690775

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromo-4-methylphenyl)-2-methylsulfonylpropan-1-one?
The IUPAC name of 1-(2,5-dibromo-4-methylphenyl)-2-methylsulfonylpropan-1-one (CID 104518231) is 1-(2,5-dibromo-4-methylphenyl)-2-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-(2,5-dibromo-4-methylphenyl)-2-methylsulfonylpropan-1-one?
The canonical SMILES for 1-(2,5-dibromo-4-methylphenyl)-2-methylsulfonylpropan-1-one is Cc1cc(Br)c(C(=O)C(C)S(C)(=O)=O)cc1Br.
What is the InChIKey of 1-(2,5-dibromo-4-methylphenyl)-2-methylsulfonylpropan-1-one?
The InChIKey is JSAORVCFPIBYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Br2O3S/c1-6-4-10(13)8(5-9(6)12)11(14)7(2)17(3,15)16/h4-5,7H,1-3H3.
What are the key properties of 1-(2,5-dibromo-4-methylphenyl)-2-methylsulfonylpropan-1-one?
1-(2,5-dibromo-4-methylphenyl)-2-methylsulfonylpropan-1-one has a molecular weight of 384.09 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromo-4-methylphenyl)-2-methylsulfonylpropan-1-one is sourced from PubChem (CID 104518231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).