4-[2-(4-methylphenyl)-2-oxoethyl]sulfonylbutan-2-one

C13H16O4S — CID 83970901

IUPAC4-[2-(4-methylphenyl)-2-oxoethyl]sulfonylbutan-2-one
SMILESCC(=O)CCS(=O)(=O)CC(=O)c1ccc(C)cc1
InChIInChI=1S/C13H16O4S/c1-10-3-5-12(6-4-10)13(15)9-18(16,17)8-7-11(2)14/h3-6H,7-9H2,1-2H3
InChIKeyXWIAYHBXPOCAHS-UHFFFAOYSA-N
MW268.33 g/mol
LogP1.57
Rot. Bonds6

About 4-[2-(4-methylphenyl)-2-oxoethyl]sulfonylbutan-2-one

4-[2-(4-methylphenyl)-2-oxoethyl]sulfonylbutan-2-one (PubChem CID 83970901) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is 4-[2-(4-methylphenyl)-2-oxoethyl]sulfonylbutan-2-one.

Molecular Properties

Compound Name4-[2-(4-methylphenyl)-2-oxoethyl]sulfonylbutan-2-one
PubChem CID83970901
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name4-[2-(4-methylphenyl)-2-oxoethyl]sulfonylbutan-2-one
SMILESCC(=O)CCS(=O)(=O)CC(=O)c1ccc(C)cc1
InChIInChI=1S/C13H16O4S/c1-10-3-5-12(6-4-10)13(15)9-18(16,17)8-7-11(2)14/h3-6H,7-9H2,1-2H3
InChIKeyXWIAYHBXPOCAHS-UHFFFAOYSA-N
XLogP1.57
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylphenyl)-2-pentylsulfonylethanone
CID 107764438
2-[2-(4-methylphenyl)-2-oxoethyl]sulfonylethanethioamide
CID 82182418
N-ethyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfonylacetamide
CID 114232957
1-(4-ethylphenyl)-2-propylsulfonylethanone
CID 64641647
3-[2-(4-fluorophenyl)-2-oxoethyl]sulfonylpropanethioamide
CID 82182267
6-(4-methylphenyl)-6-oxohexane-1-sulfonic acid
CID 58052682
1-(4-bromophenyl)-2-butylsulfonylethanone
CID 64636338
3-fluoro-1-(4-methylphenyl)propan-1-one
CID 89142724
2-ethylsulfonyl-1-phenylethanone
CID 19033550
ethyl 2-[3-(4-fluorophenyl)-3-oxopropyl]sulfonylacetate
CID 64635409
1-(4-ethylphenyl)-2-(3-methylbutylsulfonyl)ethanone
CID 107767926
1-(4-fluorophenyl)-3-(4-methylphenyl)sulfonylpropan-1-one
CID 5225625

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylphenyl)-2-oxoethyl]sulfonylbutan-2-one?
The IUPAC name of 4-[2-(4-methylphenyl)-2-oxoethyl]sulfonylbutan-2-one (CID 83970901) is 4-[2-(4-methylphenyl)-2-oxoethyl]sulfonylbutan-2-one.
What is the SMILES notation for 4-[2-(4-methylphenyl)-2-oxoethyl]sulfonylbutan-2-one?
The canonical SMILES for 4-[2-(4-methylphenyl)-2-oxoethyl]sulfonylbutan-2-one is CC(=O)CCS(=O)(=O)CC(=O)c1ccc(C)cc1.
What is the InChIKey of 4-[2-(4-methylphenyl)-2-oxoethyl]sulfonylbutan-2-one?
The InChIKey is XWIAYHBXPOCAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c1-10-3-5-12(6-4-10)13(15)9-18(16,17)8-7-11(2)14/h3-6H,7-9H2,1-2H3.
What are the key properties of 4-[2-(4-methylphenyl)-2-oxoethyl]sulfonylbutan-2-one?
4-[2-(4-methylphenyl)-2-oxoethyl]sulfonylbutan-2-one has a molecular weight of 268.33 g/mol, XLogP of 1.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylphenyl)-2-oxoethyl]sulfonylbutan-2-one is sourced from PubChem (CID 83970901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).