3-(4-propanoylphenyl)sulfonylbutan-2-one

C13H16O4S — CID 82164567

IUPAC3-(4-propanoylphenyl)sulfonylbutan-2-one
SMILESCCC(=O)c1ccc(S(=O)(=O)C(C)C(C)=O)cc1
InChIInChI=1S/C13H16O4S/c1-4-13(15)11-5-7-12(8-6-11)18(16,17)10(3)9(2)14/h5-8,10H,4H2,1-3H3
InChIKeyHBYWDNGIHGUDJG-UHFFFAOYSA-N
MW268.33 g/mol
LogP2.03
Rot. Bonds5

About 3-(4-propanoylphenyl)sulfonylbutan-2-one

3-(4-propanoylphenyl)sulfonylbutan-2-one (PubChem CID 82164567) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is 3-(4-propanoylphenyl)sulfonylbutan-2-one.

Molecular Properties

Compound Name3-(4-propanoylphenyl)sulfonylbutan-2-one
PubChem CID82164567
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name3-(4-propanoylphenyl)sulfonylbutan-2-one
SMILESCCC(=O)c1ccc(S(=O)(=O)C(C)C(C)=O)cc1
InChIInChI=1S/C13H16O4S/c1-4-13(15)11-5-7-12(8-6-11)18(16,17)10(3)9(2)14/h5-8,10H,4H2,1-3H3
InChIKeyHBYWDNGIHGUDJG-UHFFFAOYSA-N
XLogP2.03
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-1-[4-(3-oxobutan-2-ylsulfonyl)phenyl]propan-1-one
CID 82164962
4-propanoylbenzenesulfonic acid
CID 151190628
4-propanoyl-N-propan-2-ylbenzenesulfonamide
CID 70931286
4-propanoylbenzenesulfonamide
CID 70209431
2-bromo-1-(4-propan-2-ylsulfonylphenyl)ethanone
CID 70700384
2-(4-bromophenyl)sulfonylpentan-3-one
CID 64866533
ethyl 2-(4-methylphenyl)sulfonylpropanoate
CID 10848678
3-(4-propanoylphenyl)sulfanylbutan-2-one
CID 82164508
2-(ethylamino)-1-(4-propan-2-ylsulfonylphenyl)ethanone
CID 98033362
ethyl 2-(4-propanoylphenyl)sulfonylacetate
CID 82164552
1-[4-[4-(2-bromoacetyl)phenyl]phenyl]propan-1-one
CID 123680970
1-[4-(1-bromoethyl)phenyl]propan-1-one
CID 174776199

Frequently Asked Questions

What is the IUPAC name of 3-(4-propanoylphenyl)sulfonylbutan-2-one?
The IUPAC name of 3-(4-propanoylphenyl)sulfonylbutan-2-one (CID 82164567) is 3-(4-propanoylphenyl)sulfonylbutan-2-one.
What is the SMILES notation for 3-(4-propanoylphenyl)sulfonylbutan-2-one?
The canonical SMILES for 3-(4-propanoylphenyl)sulfonylbutan-2-one is CCC(=O)c1ccc(S(=O)(=O)C(C)C(C)=O)cc1.
What is the InChIKey of 3-(4-propanoylphenyl)sulfonylbutan-2-one?
The InChIKey is HBYWDNGIHGUDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c1-4-13(15)11-5-7-12(8-6-11)18(16,17)10(3)9(2)14/h5-8,10H,4H2,1-3H3.
What are the key properties of 3-(4-propanoylphenyl)sulfonylbutan-2-one?
3-(4-propanoylphenyl)sulfonylbutan-2-one has a molecular weight of 268.33 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propanoylphenyl)sulfonylbutan-2-one is sourced from PubChem (CID 82164567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).