Propanoic acid, 3-((4-methylphenyl)sulfonyl)-2-oxo-, ethyl ester

HCID 3042011

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Basic information

CAS: 58940-94-6
Standard SMILES: CCOC(=O)C(=O)CS(=O)(=O)c1ccc(C)cc1
InChIKey: WQUGXFUEKQBFMQ-UHFFFAOYSA-N
Molecular formula: C12H14O5S
Average molar mass: 270.3 g/mol
Monoisotopic mass: 270.05619472

Names & identifiers

Preferred name: Propanoic acid, 3-((4-methylphenyl)sulfonyl)-2-oxo-, ethyl ester
IUPAC: ethyl 3-(4-methylphenyl)sulfonyl-2-oxopropanoate

Names & synonyms

BRN 2217744Propanoic acid, 3-((4-methylphenyl)sulfonyl)-2-oxo-, ethyl ester58940-94-6Pyruvic acid, 3-(p-toluenesulfonyl)-, ethyl ester3-((4-Methylphenyl)sulfonyl)-2-oxopropanoic acid ethyl esterDTXSID70207685RefChem:374788DTXCID20130176SCHEMBL18214477Ethyl 3-(4-methylbenzene-1-sulfonyl)-2-oxopropanoate

Database identifiers

CAS: 58940-94-6
PubChem CID: 3042011
DTXSID: DTXSID70207685

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 85.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 6
Heavy atoms: 18
Formal charge: 0
Complexity: 399

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