2-bromo-2-chloro-1-(3-chlorophenyl)-2-methylsulfonylethanone

C9H7BrCl2O3S — CID 102549666

IUPAC2-bromo-2-chloro-1-(3-chlorophenyl)-2-methylsulfonylethanone
SMILESCS(=O)(=O)C(Cl)(Br)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C9H7BrCl2O3S/c1-16(14,15)9(10,12)8(13)6-3-2-4-7(11)5-6/h2-5H,1H3
InChIKeyGKFDTQOMRMWLRW-UHFFFAOYSA-N
MW346.03 g/mol
LogP2.85
Rot. Bonds3

About 2-bromo-2-chloro-1-(3-chlorophenyl)-2-methylsulfonylethanone

2-bromo-2-chloro-1-(3-chlorophenyl)-2-methylsulfonylethanone (PubChem CID 102549666) has the molecular formula C9H7BrCl2O3S and a molecular weight of 346.03 g/mol. Its IUPAC name is 2-bromo-2-chloro-1-(3-chlorophenyl)-2-methylsulfonylethanone.

Molecular Properties

Compound Name2-bromo-2-chloro-1-(3-chlorophenyl)-2-methylsulfonylethanone
PubChem CID102549666
Molecular FormulaC9H7BrCl2O3S
Molecular Weight346.03 g/mol
Exact Mass343.87
IUPAC Name2-bromo-2-chloro-1-(3-chlorophenyl)-2-methylsulfonylethanone
SMILESCS(=O)(=O)C(Cl)(Br)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C9H7BrCl2O3S/c1-16(14,15)9(10,12)8(13)6-3-2-4-7(11)5-6/h2-5H,1H3
InChIKeyGKFDTQOMRMWLRW-UHFFFAOYSA-N
XLogP2.85
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.03
LogP ≤ 52.85
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-chloro-1-(4-chlorophenyl)-2-methylsulfonylethanone
CID 102549670
3-bromo-1-(3-chlorophenyl)-2,2-difluoropropan-1-one
CID 172583655
3-amino-1-(3-chlorophenyl)-2,2,3-trimethylbutan-1-one
CID 116573703
tetrakis(3-chlorobenzoic acid);bis(rhodium)
CID 11967271
1-(3-chlorophenyl)-2-(4-methylsulfonylphenyl)ethane-1,2-dione
CID 18463772
benzoic acid;3-chlorobenzoic acid
CID 162034638
2-(3-chlorophenyl)-2-oxoethanesulfonic acid
CID 115040558
methyl 2-[(3-chlorobenzoyl)amino]acetate
CID 669189
3-chlorobenzoyl chloride;4-methylsulfonylbenzoyl chloride
CID 160723063
1-(3-aminophenyl)-2-chloro-2-methylsulfonylpropan-1-one
CID 102549750
N-(4-bromo-2,2-dimethylbutyl)-3-chlorobenzamide
CID 106143855
1-(3-aminophenyl)-2-chloro-2-iodo-2-methylsulfonylethanone
CID 102549711

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-chloro-1-(3-chlorophenyl)-2-methylsulfonylethanone?
The IUPAC name of 2-bromo-2-chloro-1-(3-chlorophenyl)-2-methylsulfonylethanone (CID 102549666) is 2-bromo-2-chloro-1-(3-chlorophenyl)-2-methylsulfonylethanone.
What is the SMILES notation for 2-bromo-2-chloro-1-(3-chlorophenyl)-2-methylsulfonylethanone?
The canonical SMILES for 2-bromo-2-chloro-1-(3-chlorophenyl)-2-methylsulfonylethanone is CS(=O)(=O)C(Cl)(Br)C(=O)c1cccc(Cl)c1.
What is the InChIKey of 2-bromo-2-chloro-1-(3-chlorophenyl)-2-methylsulfonylethanone?
The InChIKey is GKFDTQOMRMWLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrCl2O3S/c1-16(14,15)9(10,12)8(13)6-3-2-4-7(11)5-6/h2-5H,1H3.
What are the key properties of 2-bromo-2-chloro-1-(3-chlorophenyl)-2-methylsulfonylethanone?
2-bromo-2-chloro-1-(3-chlorophenyl)-2-methylsulfonylethanone has a molecular weight of 346.03 g/mol, XLogP of 2.85, 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-(3-chlorophenyl)-2-methylsulfonylethanone is sourced from PubChem (CID 102549666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).