ethyl 4-(benzenesulfonyl)-2-oxobutanoate

C12H14O5S — CID 135040251

IUPACethyl 4-(benzenesulfonyl)-2-oxobutanoate
SMILESCCOC(=O)C(=O)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H14O5S/c1-2-17-12(14)11(13)8-9-18(15,16)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKeyUQLZLEQMPLNROP-UHFFFAOYSA-N
MW270.31 g/mol
LogP0.98
Rot. Bonds6

About ethyl 4-(benzenesulfonyl)-2-oxobutanoate

ethyl 4-(benzenesulfonyl)-2-oxobutanoate (PubChem CID 135040251) has the molecular formula C12H14O5S and a molecular weight of 270.31 g/mol. Its IUPAC name is ethyl 4-(benzenesulfonyl)-2-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(benzenesulfonyl)-2-oxobutanoate
PubChem CID135040251
Molecular FormulaC12H14O5S
Molecular Weight270.31 g/mol
Exact Mass270.06
IUPAC Nameethyl 4-(benzenesulfonyl)-2-oxobutanoate
SMILESCCOC(=O)C(=O)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H14O5S/c1-2-17-12(14)11(13)8-9-18(15,16)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKeyUQLZLEQMPLNROP-UHFFFAOYSA-N
XLogP0.98
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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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
2-(Benzenesulfonyl)ethyl acetate
CID 44377376
4-Benzenesulfonyl-butyric acid
CID 6499590
Propanoic acid, 3-((4-methylphenyl)sulfonyl)-2-oxo-, ethyl ester
CID 3042011
Ethyl 3,3-dimethyl-4-oxo-5-(phenylsulfonyl)pentanoate
CID 44437616
5-Benzenesulfonylpentan-2-one
CID 345621
Propanoic acid, 2-oxo-3-(phenylsulfonyl)-, ethyl ester
CID 3042010
Methyl 2-(4-fluorobenzenesulfonyl)acetate
CID 28940039
Ethyl 2-fluoro-2-(phenylsulfonyl)acetate
CID 14064388

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(benzenesulfonyl)-2-oxobutanoate?
The IUPAC name of ethyl 4-(benzenesulfonyl)-2-oxobutanoate (CID 135040251) is ethyl 4-(benzenesulfonyl)-2-oxobutanoate.
What is the SMILES notation for ethyl 4-(benzenesulfonyl)-2-oxobutanoate?
The canonical SMILES for ethyl 4-(benzenesulfonyl)-2-oxobutanoate is CCOC(=O)C(=O)CCS(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 4-(benzenesulfonyl)-2-oxobutanoate?
The InChIKey is UQLZLEQMPLNROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5S/c1-2-17-12(14)11(13)8-9-18(15,16)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3.
What are the key properties of ethyl 4-(benzenesulfonyl)-2-oxobutanoate?
ethyl 4-(benzenesulfonyl)-2-oxobutanoate has a molecular weight of 270.31 g/mol, XLogP of 0.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(benzenesulfonyl)-2-oxobutanoate is sourced from PubChem (CID 135040251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).