2-bromo-1-(4-methylsulfonylphenyl)ethanone

C9H9BrO3S — CID 735823

IUPAC2-bromo-1-(4-methylsulfonylphenyl)ethanone
SMILESCS(=O)(=O)c1ccc(C(=O)CBr)cc1
InChIInChI=1S/C9H9BrO3S/c1-14(12,13)8-4-2-7(3-5-8)9(11)6-10/h2-5H,6H2,1H3
InChIKeyJOCMYOUZIDSYFO-UHFFFAOYSA-N
MW277.14 g/mol
LogP1.67
Rot. Bonds3

About 2-bromo-1-(4-methylsulfonylphenyl)ethanone

2-bromo-1-(4-methylsulfonylphenyl)ethanone (PubChem CID 735823) has the molecular formula C9H9BrO3S and a molecular weight of 277.14 g/mol. Its IUPAC name is 2-bromo-1-(4-methylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(4-methylsulfonylphenyl)ethanone
PubChem CID735823
Molecular FormulaC9H9BrO3S
Molecular Weight277.14 g/mol
Exact Mass275.95
IUPAC Name2-bromo-1-(4-methylsulfonylphenyl)ethanone
SMILESCS(=O)(=O)c1ccc(C(=O)CBr)cc1
InChIInChI=1S/C9H9BrO3S/c1-14(12,13)8-4-2-7(3-5-8)9(11)6-10/h2-5H,6H2,1H3
InChIKeyJOCMYOUZIDSYFO-UHFFFAOYSA-N
XLogP1.67
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.14
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-methylsulfonylphenyl)ethanone?
The IUPAC name of 2-bromo-1-(4-methylsulfonylphenyl)ethanone (CID 735823) is 2-bromo-1-(4-methylsulfonylphenyl)ethanone.
What is the SMILES notation for 2-bromo-1-(4-methylsulfonylphenyl)ethanone?
The canonical SMILES for 2-bromo-1-(4-methylsulfonylphenyl)ethanone is CS(=O)(=O)c1ccc(C(=O)CBr)cc1.
What is the InChIKey of 2-bromo-1-(4-methylsulfonylphenyl)ethanone?
The InChIKey is JOCMYOUZIDSYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO3S/c1-14(12,13)8-4-2-7(3-5-8)9(11)6-10/h2-5H,6H2,1H3.
What are the key properties of 2-bromo-1-(4-methylsulfonylphenyl)ethanone?
2-bromo-1-(4-methylsulfonylphenyl)ethanone has a molecular weight of 277.14 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-methylsulfonylphenyl)ethanone is sourced from PubChem (CID 735823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).