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

C9H8BrClO3S — CID 57220648

IUPAC2-bromo-2-chloro-1-(4-methylsulfonylphenyl)ethanone
SMILESCS(=O)(=O)c1ccc(C(=O)C(Cl)Br)cc1
InChIInChI=1S/C9H8BrClO3S/c1-15(13,14)7-4-2-6(3-5-7)8(12)9(10)11/h2-5,9H,1H3
InChIKeyVXLYXFAWOUCORD-UHFFFAOYSA-N
MW311.58 g/mol
LogP2.23
Rot. Bonds3

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

2-bromo-2-chloro-1-(4-methylsulfonylphenyl)ethanone (PubChem CID 57220648) has the molecular formula C9H8BrClO3S and a molecular weight of 311.58 g/mol. Its IUPAC name is 2-bromo-2-chloro-1-(4-methylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name2-bromo-2-chloro-1-(4-methylsulfonylphenyl)ethanone
PubChem CID57220648
Molecular FormulaC9H8BrClO3S
Molecular Weight311.58 g/mol
Exact Mass309.91
IUPAC Name2-bromo-2-chloro-1-(4-methylsulfonylphenyl)ethanone
SMILESCS(=O)(=O)c1ccc(C(=O)C(Cl)Br)cc1
InChIInChI=1S/C9H8BrClO3S/c1-15(13,14)7-4-2-6(3-5-7)8(12)9(10)11/h2-5,9H,1H3
InChIKeyVXLYXFAWOUCORD-UHFFFAOYSA-N
XLogP2.23
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.58
LogP ≤ 52.23
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-methyl-1-(4-methylsulfonylphenyl)propan-1-one
CID 11229875
3-bromo-2-methyl-1-(4-methylsulfonylphenyl)propan-1-one
CID 57009110
2-bromo-2-(4-methylsulfonylphenyl)-1-phenylethanone
CID 15315212
2-bromo-2-chloro-1-[4-(2-methylpropyl)phenyl]ethanone
CID 116863838
4-methylsulfonylbenzamide;hydrochloride
CID 71184405
chloro-(4-methylsulfonylphenyl)methanol
CID 172793429
1-bromo-1-(4-methylsulfonylphenyl)propan-2-one
CID 22943544
(4-methylsulfonylphenyl)-(4-propan-2-ylphenyl)methanone
CID 43625045
1-(4-fluorophenyl)-2-(4-methylsulfonylphenoxy)propan-1-one
CID 51174584
N-[4-[2-(4-methylsulfonylphenoxy)propanoyl]phenyl]methanesulfonamide
CID 55358901
2-methyl-3-(4-methylsulfonylphenyl)but-2-enoic acid
CID 79729720
2-amino-1-(4-methylsulfonylphenyl)ethanone
CID 2763582

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-chloro-1-(4-methylsulfonylphenyl)ethanone?
The IUPAC name of 2-bromo-2-chloro-1-(4-methylsulfonylphenyl)ethanone (CID 57220648) is 2-bromo-2-chloro-1-(4-methylsulfonylphenyl)ethanone.
What is the SMILES notation for 2-bromo-2-chloro-1-(4-methylsulfonylphenyl)ethanone?
The canonical SMILES for 2-bromo-2-chloro-1-(4-methylsulfonylphenyl)ethanone is CS(=O)(=O)c1ccc(C(=O)C(Cl)Br)cc1.
What is the InChIKey of 2-bromo-2-chloro-1-(4-methylsulfonylphenyl)ethanone?
The InChIKey is VXLYXFAWOUCORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClO3S/c1-15(13,14)7-4-2-6(3-5-7)8(12)9(10)11/h2-5,9H,1H3.
What are the key properties of 2-bromo-2-chloro-1-(4-methylsulfonylphenyl)ethanone?
2-bromo-2-chloro-1-(4-methylsulfonylphenyl)ethanone has a molecular weight of 311.58 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-chloro-1-(4-methylsulfonylphenyl)ethanone is sourced from PubChem (CID 57220648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).