4-ethylsulfonyl-1-phenylbutan-1-one

C12H16O3S — CID 61057259

IUPAC4-ethylsulfonyl-1-phenylbutan-1-one
SMILESCCS(=O)(=O)CCCC(=O)c1ccccc1
InChIInChI=1S/C12H16O3S/c1-2-16(14,15)10-6-9-12(13)11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3
InChIKeyMILXJZDRGOMPEW-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.08
Rot. Bonds6

About 4-ethylsulfonyl-1-phenylbutan-1-one

4-ethylsulfonyl-1-phenylbutan-1-one (PubChem CID 61057259) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 4-ethylsulfonyl-1-phenylbutan-1-one.

Molecular Properties

Compound Name4-ethylsulfonyl-1-phenylbutan-1-one
PubChem CID61057259
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name4-ethylsulfonyl-1-phenylbutan-1-one
SMILESCCS(=O)(=O)CCCC(=O)c1ccccc1
InChIInChI=1S/C12H16O3S/c1-2-16(14,15)10-6-9-12(13)11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3
InChIKeyMILXJZDRGOMPEW-UHFFFAOYSA-N
XLogP2.08
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-pentylsulfonyl-1-phenylbutan-1-one
CID 107764488
1-phenyl-4-propan-2-ylsulfonylbutan-1-one
CID 64635424
ethane;1-phenylpentan-1-one
CID 143728184
1,15-diphenylpentadecane-1,15-dione
CID 159981687
1-(2-ethylphenyl)-4-ethylsulfonylbutan-1-one
CID 114974508
1-phenylheptadecan-1-one
CID 577626
2-ethylsulfonyl-1-phenylethanone
CID 19033550
1-phenylbutan-1-one
CID 10315
1-phenylheptane-1,6-dione
CID 11333176
1-phenylbutan-1-one;hydrobromide
CID 139638507
1-(2,6-dimethyl-4-pyridinyl)-4-ethylsulfonylbutan-1-one
CID 107502536
1-phenyloctadecane-1,17-dione
CID 70545901

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-1-phenylbutan-1-one?
The IUPAC name of 4-ethylsulfonyl-1-phenylbutan-1-one (CID 61057259) is 4-ethylsulfonyl-1-phenylbutan-1-one.
What is the SMILES notation for 4-ethylsulfonyl-1-phenylbutan-1-one?
The canonical SMILES for 4-ethylsulfonyl-1-phenylbutan-1-one is CCS(=O)(=O)CCCC(=O)c1ccccc1.
What is the InChIKey of 4-ethylsulfonyl-1-phenylbutan-1-one?
The InChIKey is MILXJZDRGOMPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-2-16(14,15)10-6-9-12(13)11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3.
What are the key properties of 4-ethylsulfonyl-1-phenylbutan-1-one?
4-ethylsulfonyl-1-phenylbutan-1-one has a molecular weight of 240.32 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-1-phenylbutan-1-one is sourced from PubChem (CID 61057259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).