1-(2-bromo-4-methylsulfonylphenyl)propan-1-one

C10H11BrO3S — CID 174296719

IUPAC1-(2-bromo-4-methylsulfonylphenyl)propan-1-one
SMILESCCC(=O)c1ccc(S(C)(=O)=O)cc1Br
InChIInChI=1S/C10H11BrO3S/c1-3-10(12)8-5-4-7(6-9(8)11)15(2,13)14/h4-6H,3H2,1-2H3
InChIKeyOIUMVEVHRQYKEO-UHFFFAOYSA-N
MW291.17 g/mol
LogP2.45
Rot. Bonds3

About 1-(2-bromo-4-methylsulfonylphenyl)propan-1-one

1-(2-bromo-4-methylsulfonylphenyl)propan-1-one (PubChem CID 174296719) has the molecular formula C10H11BrO3S and a molecular weight of 291.17 g/mol. Its IUPAC name is 1-(2-bromo-4-methylsulfonylphenyl)propan-1-one.

Molecular Properties

Compound Name1-(2-bromo-4-methylsulfonylphenyl)propan-1-one
PubChem CID174296719
Molecular FormulaC10H11BrO3S
Molecular Weight291.17 g/mol
Exact Mass289.96
IUPAC Name1-(2-bromo-4-methylsulfonylphenyl)propan-1-one
SMILESCCC(=O)c1ccc(S(C)(=O)=O)cc1Br
InChIInChI=1S/C10H11BrO3S/c1-3-10(12)8-5-4-7(6-9(8)11)15(2,13)14/h4-6H,3H2,1-2H3
InChIKeyOIUMVEVHRQYKEO-UHFFFAOYSA-N
XLogP2.45
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.17
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-bromo-4-(4-bromophenyl)phenyl]propan-1-one
CID 174671177
2-bromo-1-(2-fluoro-4-methylsulfonylphenyl)ethanone
CID 11173933
N-[2-(4-bromo-2-propanoylphenyl)-4-methylsulfonylphenyl]acetamide
CID 171566017
methyl 2-bromo-4-ethylsulfonylbenzoate
CID 146240570
2-bromo-1-(2-fluoro-5-methylsulfonylphenyl)ethanone
CID 99770936
bis(2-methyl-4-methylsulfonylphenyl)methanone
CID 141299848
1-(2-bromophenyl)-2-(3-methylsulfonylphenoxy)ethanone
CID 43612917
1-(2,4-dibromophenyl)-4-methylsulfonylbutan-1-one
CID 107944317
1-(2-hydroxy-4-methylsulfonylphenyl)-2-(methylamino)ethanone
CID 117359935
1-(4-bromo-2,3-difluorophenyl)propan-1-one
CID 174816220
2-amino-N-ethyl-4-methylsulfonylbenzamide
CID 166594131
2-bromo-N-(2-hydroxyethyl)-5-methylsulfonyl-N-pentan-3-ylbenzenesulfonamide
CID 75471854

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methylsulfonylphenyl)propan-1-one?
The IUPAC name of 1-(2-bromo-4-methylsulfonylphenyl)propan-1-one (CID 174296719) is 1-(2-bromo-4-methylsulfonylphenyl)propan-1-one.
What is the SMILES notation for 1-(2-bromo-4-methylsulfonylphenyl)propan-1-one?
The canonical SMILES for 1-(2-bromo-4-methylsulfonylphenyl)propan-1-one is CCC(=O)c1ccc(S(C)(=O)=O)cc1Br.
What is the InChIKey of 1-(2-bromo-4-methylsulfonylphenyl)propan-1-one?
The InChIKey is OIUMVEVHRQYKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO3S/c1-3-10(12)8-5-4-7(6-9(8)11)15(2,13)14/h4-6H,3H2,1-2H3.
What are the key properties of 1-(2-bromo-4-methylsulfonylphenyl)propan-1-one?
1-(2-bromo-4-methylsulfonylphenyl)propan-1-one has a molecular weight of 291.17 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methylsulfonylphenyl)propan-1-one is sourced from PubChem (CID 174296719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).