ethyl 3-(benzenesulfonyl)-4-oxopentanoate

C13H16O5S — CID 10924084

IUPACethyl 3-(benzenesulfonyl)-4-oxopentanoate
SMILESCCOC(=O)CC(C(C)=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H16O5S/c1-3-18-13(15)9-12(10(2)14)19(16,17)11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3
InChIKeyBEHXBPAEJQCCOI-UHFFFAOYSA-N
MW284.33 g/mol
LogP1.37
Rot. Bonds6

About ethyl 3-(benzenesulfonyl)-4-oxopentanoate

ethyl 3-(benzenesulfonyl)-4-oxopentanoate (PubChem CID 10924084) has the molecular formula C13H16O5S and a molecular weight of 284.33 g/mol. Its IUPAC name is ethyl 3-(benzenesulfonyl)-4-oxopentanoate.

Molecular Properties

Compound Nameethyl 3-(benzenesulfonyl)-4-oxopentanoate
PubChem CID10924084
Molecular FormulaC13H16O5S
Molecular Weight284.33 g/mol
Exact Mass284.07
IUPAC Nameethyl 3-(benzenesulfonyl)-4-oxopentanoate
SMILESCCOC(=O)CC(C(C)=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H16O5S/c1-3-18-13(15)9-12(10(2)14)19(16,17)11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3
InChIKeyBEHXBPAEJQCCOI-UHFFFAOYSA-N
XLogP1.37
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl (phenylsulphonyl)acetate
CID 82078
Methyl phenylsulfonyl acetate
CID 555619
Methyl 3-(phenylsulfonyl)propionate
CID 4193353
Sulfone, 2-acetoxypropyl phenyl
CID 538760
Ethyl 3,3-bis(benzenesulfonyl)propanoate
CID 279787
2-(Benzenesulfonyl)ethyl acetate
CID 44377376
Ethyl 3,3-dimethyl-4-oxo-5-(phenylsulfonyl)pentanoate
CID 44437616
Propanoic acid, 2-oxo-3-(phenylsulfonyl)-, ethyl ester
CID 3042010
Ethyl 5-[(4-methylphenyl)sulfonyl]-3-oxopentanoate
CID 71310786
Succinic acid, (phenylthio)-, dimethyl ester
CID 13075157
Ethyl 2-fluoro-2-(phenylsulfonyl)acetate
CID 14064388
Ethyl 2-(benzenesulfonyl)-1-fluorocyclopropane-1-carboxylate
CID 135063084

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(benzenesulfonyl)-4-oxopentanoate?
The IUPAC name of ethyl 3-(benzenesulfonyl)-4-oxopentanoate (CID 10924084) is ethyl 3-(benzenesulfonyl)-4-oxopentanoate.
What is the SMILES notation for ethyl 3-(benzenesulfonyl)-4-oxopentanoate?
The canonical SMILES for ethyl 3-(benzenesulfonyl)-4-oxopentanoate is CCOC(=O)CC(C(C)=O)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 3-(benzenesulfonyl)-4-oxopentanoate?
The InChIKey is BEHXBPAEJQCCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5S/c1-3-18-13(15)9-12(10(2)14)19(16,17)11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3.
What are the key properties of ethyl 3-(benzenesulfonyl)-4-oxopentanoate?
ethyl 3-(benzenesulfonyl)-4-oxopentanoate has a molecular weight of 284.33 g/mol, XLogP of 1.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(benzenesulfonyl)-4-oxopentanoate is sourced from PubChem (CID 10924084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).