1-(4-chlorophenyl)-2-(2-methylpropylsulfonyl)ethanone

C12H15ClO3S — CID 64642371

IUPAC1-(4-chlorophenyl)-2-(2-methylpropylsulfonyl)ethanone
SMILESCC(C)CS(=O)(=O)CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H15ClO3S/c1-9(2)7-17(15,16)8-12(14)10-3-5-11(13)6-4-10/h3-6,9H,7-8H2,1-2H3
InChIKeyNGCSZWMTKZFHAJ-UHFFFAOYSA-N
MW274.77 g/mol
LogP2.59
Rot. Bonds5

About 1-(4-chlorophenyl)-2-(2-methylpropylsulfonyl)ethanone

1-(4-chlorophenyl)-2-(2-methylpropylsulfonyl)ethanone (PubChem CID 64642371) has the molecular formula C12H15ClO3S and a molecular weight of 274.77 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(2-methylpropylsulfonyl)ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-(2-methylpropylsulfonyl)ethanone
PubChem CID64642371
Molecular FormulaC12H15ClO3S
Molecular Weight274.77 g/mol
Exact Mass274.04
IUPAC Name1-(4-chlorophenyl)-2-(2-methylpropylsulfonyl)ethanone
SMILESCC(C)CS(=O)(=O)CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H15ClO3S/c1-9(2)7-17(15,16)8-12(14)10-3-5-11(13)6-4-10/h3-6,9H,7-8H2,1-2H3
InChIKeyNGCSZWMTKZFHAJ-UHFFFAOYSA-N
XLogP2.59
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.77
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chlorophenyl)-2-methylsulfonylethanone
CID 2735795
2-(3-aminopropylsulfonyl)-1-(4-chlorophenyl)ethanone
CID 82180151
1-(4-ethylphenyl)-2-(3-methylbutylsulfonyl)ethanone
CID 107767926
1-[4-(3,3-dimethylbutan-2-yl)phenyl]-2-ethylsulfonylethanone
CID 159142469
1-(4-chlorophenyl)-2-(oxolan-2-ylmethylsulfonyl)ethanone
CID 106497088
2-(4-chlorophenyl)sulfanyl-1-(4-propan-2-ylphenyl)ethanone
CID 43413042
[2-(4-chlorophenyl)-2-oxoethyl] methanesulfonate
CID 71560088
(2S)-4-(4-chlorophenyl)-2-methyl-4-oxobutanoate
CID 7010070
4-amino-1-(4-chlorophenyl)pentan-1-one
CID 116571618
2-ethylsulfonyl-1-phenylethanone
CID 19033550
1-(4-chlorophenyl)-2-[2-(2-methylpropoxy)ethoxy]ethanone
CID 106448325
1-(4-chlorophenyl)-4,4-difluorobutane-1,3-dione
CID 15338013

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-(2-methylpropylsulfonyl)ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-(2-methylpropylsulfonyl)ethanone (CID 64642371) is 1-(4-chlorophenyl)-2-(2-methylpropylsulfonyl)ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-(2-methylpropylsulfonyl)ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-(2-methylpropylsulfonyl)ethanone is CC(C)CS(=O)(=O)CC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-(2-methylpropylsulfonyl)ethanone?
The InChIKey is NGCSZWMTKZFHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3S/c1-9(2)7-17(15,16)8-12(14)10-3-5-11(13)6-4-10/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-2-(2-methylpropylsulfonyl)ethanone?
1-(4-chlorophenyl)-2-(2-methylpropylsulfonyl)ethanone has a molecular weight of 274.77 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-(2-methylpropylsulfonyl)ethanone is sourced from PubChem (CID 64642371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).