Propanoic acid, 2-oxo-3-(phenylsulfonyl)-, ethyl ester

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Basic information

CAS: 58940-93-5
Standard SMILES: CCOC(=O)C(=O)CS(=O)(=O)c1ccccc1
InChIKey: XIMPKBQDMYYNBM-UHFFFAOYSA-N
Molecular formula: C11H12O5S
Average molar mass: 256.28 g/mol
Monoisotopic mass: 256.04054465

Names & identifiers

Preferred name: Propanoic acid, 2-oxo-3-(phenylsulfonyl)-, ethyl ester
IUPAC: ethyl 3-(benzenesulfonyl)-2-oxopropanoate

Names & synonyms

BRN 2217202Propanoic acid, 2-oxo-3-(phenylsulfonyl)-, ethyl ester58940-93-5Pyruvic acid, 3-(benzenesulfonyl)-, ethyl ester2-Oxo-3-(phenylsulfonyl)propanoic acid ethyl esterDTXSID10207684RefChem:374768DTXCID60130175ethyl 3-(benzenesulfonyl)-2-oxopropanoate

Database identifiers

CAS: 58940-93-5
PubChem CID: 3042010
DTXSID: DTXSID10207684

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 85.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 6
Heavy atoms: 17
Formal charge: 0
Complexity: 373

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Compound notes

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