2-butylsulfonyl-1-(2,4-dichlorophenyl)propan-1-one

C13H16Cl2O3S — CID 64637284

IUPAC2-butylsulfonyl-1-(2,4-dichlorophenyl)propan-1-one
SMILESCCCCS(=O)(=O)C(C)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H16Cl2O3S/c1-3-4-7-19(17,18)9(2)13(16)11-6-5-10(14)8-12(11)15/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyHRVSLCREAVNGAE-UHFFFAOYSA-N
MW323.24 g/mol
LogP3.78
Rot. Bonds6

About 2-butylsulfonyl-1-(2,4-dichlorophenyl)propan-1-one

2-butylsulfonyl-1-(2,4-dichlorophenyl)propan-1-one (PubChem CID 64637284) has the molecular formula C13H16Cl2O3S and a molecular weight of 323.24 g/mol. Its IUPAC name is 2-butylsulfonyl-1-(2,4-dichlorophenyl)propan-1-one.

Molecular Properties

Compound Name2-butylsulfonyl-1-(2,4-dichlorophenyl)propan-1-one
PubChem CID64637284
Molecular FormulaC13H16Cl2O3S
Molecular Weight323.24 g/mol
Exact Mass322.02
IUPAC Name2-butylsulfonyl-1-(2,4-dichlorophenyl)propan-1-one
SMILESCCCCS(=O)(=O)C(C)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H16Cl2O3S/c1-3-4-7-19(17,18)9(2)13(16)11-6-5-10(14)8-12(11)15/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyHRVSLCREAVNGAE-UHFFFAOYSA-N
XLogP3.78
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.24
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(butylamino)-1-(2,4-dichlorophenyl)propan-1-one
CID 82100503
1-(2,4-dichlorophenyl)-2-[methyl(pentyl)amino]propan-1-one
CID 43796048
2-butylsulfonyl-1-phenylpropan-1-one
CID 64636336
1-(2,4-dichlorophenyl)-2-ethylsulfinylpropan-1-one
CID 64639669
3-(2,4-dichlorophenyl)-2-methyl-3-oxopropanoic acid
CID 116918261
1-(2,4-dichlorophenyl)hexan-1-one
CID 57230005
1-(2,4-dichlorophenyl)-2-hydroxy-3-methylbutan-1-one
CID 130517010
1-(2,4-dichlorophenyl)-2-(hydroxymethyl)butan-1-one
CID 116923109
1-(2,4-dichlorophenyl)-2-(2-ethoxyethoxy)propan-1-one
CID 43798400
1-(2,4-dichlorophenyl)-3-methylhexan-1-one
CID 114968710
ethyl 2-[1-(2,4-dichlorophenyl)-1-oxopropan-2-yl]sulfanylacetate
CID 43801775
1-(2,4-dichlorophenyl)-2-(2-methylbutan-2-yloxy)propan-1-one
CID 43800592

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfonyl-1-(2,4-dichlorophenyl)propan-1-one?
The IUPAC name of 2-butylsulfonyl-1-(2,4-dichlorophenyl)propan-1-one (CID 64637284) is 2-butylsulfonyl-1-(2,4-dichlorophenyl)propan-1-one.
What is the SMILES notation for 2-butylsulfonyl-1-(2,4-dichlorophenyl)propan-1-one?
The canonical SMILES for 2-butylsulfonyl-1-(2,4-dichlorophenyl)propan-1-one is CCCCS(=O)(=O)C(C)C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-butylsulfonyl-1-(2,4-dichlorophenyl)propan-1-one?
The InChIKey is HRVSLCREAVNGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2O3S/c1-3-4-7-19(17,18)9(2)13(16)11-6-5-10(14)8-12(11)15/h5-6,8-9H,3-4,7H2,1-2H3.
What are the key properties of 2-butylsulfonyl-1-(2,4-dichlorophenyl)propan-1-one?
2-butylsulfonyl-1-(2,4-dichlorophenyl)propan-1-one has a molecular weight of 323.24 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfonyl-1-(2,4-dichlorophenyl)propan-1-one is sourced from PubChem (CID 64637284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).