3-(benzenesulfonyl)-4-ethoxybutan-2-one

C12H16O4S — CID 14913002

IUPAC3-(benzenesulfonyl)-4-ethoxybutan-2-one
SMILESCCOCC(C(C)=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H16O4S/c1-3-16-9-12(10(2)13)17(14,15)11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3
InChIKeyMLCYBKHWCMYDTL-UHFFFAOYSA-N
MW256.32 g/mol
LogP1.45
Rot. Bonds6

About 3-(benzenesulfonyl)-4-ethoxybutan-2-one

3-(benzenesulfonyl)-4-ethoxybutan-2-one (PubChem CID 14913002) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-4-ethoxybutan-2-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-4-ethoxybutan-2-one
PubChem CID14913002
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name3-(benzenesulfonyl)-4-ethoxybutan-2-one
SMILESCCOCC(C(C)=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H16O4S/c1-3-16-9-12(10(2)13)17(14,15)11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3
InChIKeyMLCYBKHWCMYDTL-UHFFFAOYSA-N
XLogP1.45
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl (phenylsulphonyl)acetate
CID 82078
Methyl phenylsulfonyl acetate
CID 555619
1-(Phenylsulfonyl)pinacolone
CID 4592745
Methyl 3-(phenylsulfonyl)propionate
CID 4193353
Sulfone, 2-acetoxypropyl phenyl
CID 538760
1-(Phenylsulfonyl)butan-2-one
CID 11031155
Phenylsulfonylacetone
CID 735827
2-(Benzenesulfonyl)ethyl acetate
CID 44377376
5-Benzenesulfonylpentan-2-one
CID 345621
2-Ethoxyethylsulfonylbenzene
CID 44377531
1-(Benzenesulfonyl)-1-fluoropropan-2-one
CID 15685354
Propanoic acid, 2-oxo-3-(phenylsulfonyl)-, ethyl ester
CID 3042010

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-4-ethoxybutan-2-one?
The IUPAC name of 3-(benzenesulfonyl)-4-ethoxybutan-2-one (CID 14913002) is 3-(benzenesulfonyl)-4-ethoxybutan-2-one.
What is the SMILES notation for 3-(benzenesulfonyl)-4-ethoxybutan-2-one?
The canonical SMILES for 3-(benzenesulfonyl)-4-ethoxybutan-2-one is CCOCC(C(C)=O)S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-4-ethoxybutan-2-one?
The InChIKey is MLCYBKHWCMYDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-3-16-9-12(10(2)13)17(14,15)11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3.
What are the key properties of 3-(benzenesulfonyl)-4-ethoxybutan-2-one?
3-(benzenesulfonyl)-4-ethoxybutan-2-one has a molecular weight of 256.32 g/mol, XLogP of 1.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-4-ethoxybutan-2-one is sourced from PubChem (CID 14913002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).