2-bromo-1-(2,4-dichlorophenyl)-2-methylsulfonylbutan-1-one

C11H11BrCl2O3S — CID 102549915

IUPAC2-bromo-1-(2,4-dichlorophenyl)-2-methylsulfonylbutan-1-one
SMILESCCC(Br)(C(=O)c1ccc(Cl)cc1Cl)S(C)(=O)=O
InChIInChI=1S/C11H11BrCl2O3S/c1-3-11(12,18(2,16)17)10(15)8-5-4-7(13)6-9(8)14/h4-6H,3H2,1-2H3
InChIKeyYSCFBFWLMLNMSX-UHFFFAOYSA-N
MW374.08 g/mol
LogP3.72
Rot. Bonds4

About 2-bromo-1-(2,4-dichlorophenyl)-2-methylsulfonylbutan-1-one

2-bromo-1-(2,4-dichlorophenyl)-2-methylsulfonylbutan-1-one (PubChem CID 102549915) has the molecular formula C11H11BrCl2O3S and a molecular weight of 374.08 g/mol. Its IUPAC name is 2-bromo-1-(2,4-dichlorophenyl)-2-methylsulfonylbutan-1-one.

Molecular Properties

Compound Name2-bromo-1-(2,4-dichlorophenyl)-2-methylsulfonylbutan-1-one
PubChem CID102549915
Molecular FormulaC11H11BrCl2O3S
Molecular Weight374.08 g/mol
Exact Mass371.90
IUPAC Name2-bromo-1-(2,4-dichlorophenyl)-2-methylsulfonylbutan-1-one
SMILESCCC(Br)(C(=O)c1ccc(Cl)cc1Cl)S(C)(=O)=O
InChIInChI=1S/C11H11BrCl2O3S/c1-3-11(12,18(2,16)17)10(15)8-5-4-7(13)6-9(8)14/h4-6H,3H2,1-2H3
InChIKeyYSCFBFWLMLNMSX-UHFFFAOYSA-N
XLogP3.72
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.08
LogP ≤ 53.72
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-chloro-1-(2,4-dichlorophenyl)-2-methylsulfonylpropan-1-one
CID 102549756
1-(2,4-dichlorophenyl)-3-methylsulfonylpropan-1-one
CID 114969550
1-(2,4-dichlorophenyl)-2-hydroxy-2-iodopropan-1-one
CID 70254435
2-chloro-1-(2,4-dichlorophenyl)-2,2-difluoroethanone
CID 130477601
2,4-dichloro-N-[2-[(2-ethyl-2-hydroxybutyl)amino]-2-oxoethyl]benzamide
CID 111483370
1-(2,4-dichlorophenyl)hexan-1-one
CID 57230005
1-(2,5-dichlorophenyl)-2,2-dimethylbutan-1-one
CID 24724057
2-(butan-2-ylamino)-1-(2,4-dichlorophenyl)ethanone
CID 82101529
1-(2,4-dichlorophenyl)-2-(2-methylpropylsulfonyl)ethanone
CID 64641436
2,4-dichloro-N-(1-chloro-2-methylbutan-2-yl)benzamide
CID 114303802
1-(2,4-dichlorophenyl)-2-(2-methylphenyl)ethanone
CID 55196773
(3R)-3-amino-4,4,4-trichloro-1-(2,4-dichlorophenyl)butan-1-one
CID 796782

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2,4-dichlorophenyl)-2-methylsulfonylbutan-1-one?
The IUPAC name of 2-bromo-1-(2,4-dichlorophenyl)-2-methylsulfonylbutan-1-one (CID 102549915) is 2-bromo-1-(2,4-dichlorophenyl)-2-methylsulfonylbutan-1-one.
What is the SMILES notation for 2-bromo-1-(2,4-dichlorophenyl)-2-methylsulfonylbutan-1-one?
The canonical SMILES for 2-bromo-1-(2,4-dichlorophenyl)-2-methylsulfonylbutan-1-one is CCC(Br)(C(=O)c1ccc(Cl)cc1Cl)S(C)(=O)=O.
What is the InChIKey of 2-bromo-1-(2,4-dichlorophenyl)-2-methylsulfonylbutan-1-one?
The InChIKey is YSCFBFWLMLNMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrCl2O3S/c1-3-11(12,18(2,16)17)10(15)8-5-4-7(13)6-9(8)14/h4-6H,3H2,1-2H3.
What are the key properties of 2-bromo-1-(2,4-dichlorophenyl)-2-methylsulfonylbutan-1-one?
2-bromo-1-(2,4-dichlorophenyl)-2-methylsulfonylbutan-1-one has a molecular weight of 374.08 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2,4-dichlorophenyl)-2-methylsulfonylbutan-1-one is sourced from PubChem (CID 102549915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).