1-(2,4-dichlorophenyl)-2-(2-methylpropylsulfonyl)ethanone

C12H14Cl2O3S — CID 64641436

IUPAC1-(2,4-dichlorophenyl)-2-(2-methylpropylsulfonyl)ethanone
SMILESCC(C)CS(=O)(=O)CC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H14Cl2O3S/c1-8(2)6-18(16,17)7-12(15)10-4-3-9(13)5-11(10)14/h3-5,8H,6-7H2,1-2H3
InChIKeyOXIBLEGQVDXFLK-UHFFFAOYSA-N
MW309.21 g/mol
LogP3.25
Rot. Bonds5

About 1-(2,4-dichlorophenyl)-2-(2-methylpropylsulfonyl)ethanone

1-(2,4-dichlorophenyl)-2-(2-methylpropylsulfonyl)ethanone (PubChem CID 64641436) has the molecular formula C12H14Cl2O3S and a molecular weight of 309.21 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-2-(2-methylpropylsulfonyl)ethanone.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-2-(2-methylpropylsulfonyl)ethanone
PubChem CID64641436
Molecular FormulaC12H14Cl2O3S
Molecular Weight309.21 g/mol
Exact Mass308.00
IUPAC Name1-(2,4-dichlorophenyl)-2-(2-methylpropylsulfonyl)ethanone
SMILESCC(C)CS(=O)(=O)CC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H14Cl2O3S/c1-8(2)6-18(16,17)7-12(15)10-4-3-9(13)5-11(10)14/h3-5,8H,6-7H2,1-2H3
InChIKeyOXIBLEGQVDXFLK-UHFFFAOYSA-N
XLogP3.25
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,4-dichlorophenyl)-3-methylsulfonylpropan-1-one
CID 114969550
1-(2,4-dichlorophenyl)hexan-1-one
CID 57230005
1-(2,4-dichlorophenyl)-3-methylhexan-1-one
CID 114968710
1-(2-chlorophenyl)-2-(3-methylbutylsulfonyl)ethanone
CID 107767968
2-cyclohexylsulfonyl-1-(2,4-dichlorophenyl)ethanone
CID 64637120
1-(2,5-dibromothiophen-3-yl)-2-(2-methylpropylsulfonyl)ethanone
CID 64641624
2-(butan-2-ylamino)-1-(2,4-dichlorophenyl)ethanone
CID 82101529
3-(2,4-dichlorophenyl)-3-oxopropanal
CID 10889333
3-(2,4-dichlorophenyl)-2-methyl-3-oxopropanoic acid
CID 116918261
1-(2,4-dichlorophenyl)-4-methylpent-4-en-1-one
CID 115802801
2-butylsulfonyl-1-(2,4-dichlorophenyl)propan-1-one
CID 64637284
1-(2,4-dichlorophenyl)-2-hydroxy-3-methylbutan-1-one
CID 130517010

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-2-(2-methylpropylsulfonyl)ethanone?
The IUPAC name of 1-(2,4-dichlorophenyl)-2-(2-methylpropylsulfonyl)ethanone (CID 64641436) is 1-(2,4-dichlorophenyl)-2-(2-methylpropylsulfonyl)ethanone.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-2-(2-methylpropylsulfonyl)ethanone?
The canonical SMILES for 1-(2,4-dichlorophenyl)-2-(2-methylpropylsulfonyl)ethanone is CC(C)CS(=O)(=O)CC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichlorophenyl)-2-(2-methylpropylsulfonyl)ethanone?
The InChIKey is OXIBLEGQVDXFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2O3S/c1-8(2)6-18(16,17)7-12(15)10-4-3-9(13)5-11(10)14/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 1-(2,4-dichlorophenyl)-2-(2-methylpropylsulfonyl)ethanone?
1-(2,4-dichlorophenyl)-2-(2-methylpropylsulfonyl)ethanone has a molecular weight of 309.21 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-2-(2-methylpropylsulfonyl)ethanone is sourced from PubChem (CID 64641436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).