1-(4-bromo-2,5-dimethylphenyl)-2-methylsulfonylpropan-1-one

C12H15BrO3S — CID 104518165

IUPAC1-(4-bromo-2,5-dimethylphenyl)-2-methylsulfonylpropan-1-one
SMILESCc1cc(C(=O)C(C)S(C)(=O)=O)c(C)cc1Br
InChIInChI=1S/C12H15BrO3S/c1-7-6-11(13)8(2)5-10(7)12(14)9(3)17(4,15)16/h5-6,9H,1-4H3
InChIKeyVPTQYSQBOTXHSP-UHFFFAOYSA-N
MW319.22 g/mol
LogP2.68
Rot. Bonds3

About 1-(4-bromo-2,5-dimethylphenyl)-2-methylsulfonylpropan-1-one

1-(4-bromo-2,5-dimethylphenyl)-2-methylsulfonylpropan-1-one (PubChem CID 104518165) has the molecular formula C12H15BrO3S and a molecular weight of 319.22 g/mol. Its IUPAC name is 1-(4-bromo-2,5-dimethylphenyl)-2-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-(4-bromo-2,5-dimethylphenyl)-2-methylsulfonylpropan-1-one
PubChem CID104518165
Molecular FormulaC12H15BrO3S
Molecular Weight319.22 g/mol
Exact Mass317.99
IUPAC Name1-(4-bromo-2,5-dimethylphenyl)-2-methylsulfonylpropan-1-one
SMILESCc1cc(C(=O)C(C)S(C)(=O)=O)c(C)cc1Br
InChIInChI=1S/C12H15BrO3S/c1-7-6-11(13)8(2)5-10(7)12(14)9(3)17(4,15)16/h5-6,9H,1-4H3
InChIKeyVPTQYSQBOTXHSP-UHFFFAOYSA-N
XLogP2.68
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,5-dimethylphenyl)-2-methylsulfonylpropan-1-one?
The IUPAC name of 1-(4-bromo-2,5-dimethylphenyl)-2-methylsulfonylpropan-1-one (CID 104518165) is 1-(4-bromo-2,5-dimethylphenyl)-2-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-(4-bromo-2,5-dimethylphenyl)-2-methylsulfonylpropan-1-one?
The canonical SMILES for 1-(4-bromo-2,5-dimethylphenyl)-2-methylsulfonylpropan-1-one is Cc1cc(C(=O)C(C)S(C)(=O)=O)c(C)cc1Br.
What is the InChIKey of 1-(4-bromo-2,5-dimethylphenyl)-2-methylsulfonylpropan-1-one?
The InChIKey is VPTQYSQBOTXHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3S/c1-7-6-11(13)8(2)5-10(7)12(14)9(3)17(4,15)16/h5-6,9H,1-4H3.
What are the key properties of 1-(4-bromo-2,5-dimethylphenyl)-2-methylsulfonylpropan-1-one?
1-(4-bromo-2,5-dimethylphenyl)-2-methylsulfonylpropan-1-one has a molecular weight of 319.22 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,5-dimethylphenyl)-2-methylsulfonylpropan-1-one is sourced from PubChem (CID 104518165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).