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

C10H11BrO3S — CID 22943544

IUPAC1-bromo-1-(4-methylsulfonylphenyl)propan-2-one
SMILESCC(=O)C(Br)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C10H11BrO3S/c1-7(12)10(11)8-3-5-9(6-4-8)15(2,13)14/h3-6,10H,1-2H3
InChIKeyOCDJWAVMIJMPOE-UHFFFAOYSA-N
MW291.17 g/mol
LogP2.12
Rot. Bonds3

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

1-bromo-1-(4-methylsulfonylphenyl)propan-2-one (PubChem CID 22943544) has the molecular formula C10H11BrO3S and a molecular weight of 291.17 g/mol. Its IUPAC name is 1-bromo-1-(4-methylsulfonylphenyl)propan-2-one.

Molecular Properties

Compound Name1-bromo-1-(4-methylsulfonylphenyl)propan-2-one
PubChem CID22943544
Molecular FormulaC10H11BrO3S
Molecular Weight291.17 g/mol
Exact Mass289.96
IUPAC Name1-bromo-1-(4-methylsulfonylphenyl)propan-2-one
SMILESCC(=O)C(Br)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C10H11BrO3S/c1-7(12)10(11)8-3-5-9(6-4-8)15(2,13)14/h3-6,10H,1-2H3
InChIKeyOCDJWAVMIJMPOE-UHFFFAOYSA-N
XLogP2.12
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 ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-2-(4-methylsulfonylphenyl)-1-phenylethanone
CID 15315212
1-bromo-1-(4-methylsulfonylphenyl)propan-2-one;2,4-dimethyl-5-(4-methylsulfonylphenyl)-1,3-thiazole;ethanethioamide;methane
CID 159780049
4-(1-bromo-2-oxopropyl)benzoic acid
CID 130935678
1-(4-methylsulfonylphenyl)ethyl acetate
CID 174500289
ethane;(1S)-1-(4-methylsulfonylphenyl)ethanol
CID 143418064
chloro-(4-methylsulfonylphenyl)methanol
CID 172793429
amino-(4-methylsulfonylphenyl)methanol
CID 116939660
2-bromo-1-(4-methylsulfonylphenyl)ethanol
CID 13337385
2-bromo-2-chloro-1-(4-methylsulfonylphenyl)ethanone
CID 57220648
(4-methylsulfonylphenyl)-(4-propan-2-ylphenyl)methanone
CID 43625045
3-(6-methylsulfonylnaphthalen-2-yl)butan-2-one
CID 159692775
1-(4-methylsulfonylphenyl)ethanethiol
CID 43124121

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-(4-methylsulfonylphenyl)propan-2-one?
The IUPAC name of 1-bromo-1-(4-methylsulfonylphenyl)propan-2-one (CID 22943544) is 1-bromo-1-(4-methylsulfonylphenyl)propan-2-one.
What is the SMILES notation for 1-bromo-1-(4-methylsulfonylphenyl)propan-2-one?
The canonical SMILES for 1-bromo-1-(4-methylsulfonylphenyl)propan-2-one is CC(=O)C(Br)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-bromo-1-(4-methylsulfonylphenyl)propan-2-one?
The InChIKey is OCDJWAVMIJMPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO3S/c1-7(12)10(11)8-3-5-9(6-4-8)15(2,13)14/h3-6,10H,1-2H3.
What are the key properties of 1-bromo-1-(4-methylsulfonylphenyl)propan-2-one?
1-bromo-1-(4-methylsulfonylphenyl)propan-2-one has a molecular weight of 291.17 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-(4-methylsulfonylphenyl)propan-2-one is sourced from PubChem (CID 22943544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).