2-methyl-4-methylsulfonyl-3-[(E)-3-oxidanylidenebut-1-enyl]benzoic acid

Systemtic Name: 2-methyl-4-methylsulfonyl-3-[(E)-3-oxidanylidenebut-1-enyl]benzoic acid Openeye Name: 2-methyl-4-methylsulfonyl-3-[(E)-3-oxobut-1-enyl]benzoic acid CAS Name: 2-methyl-4-methylsulfonyl-3-[(E)-3-oxobut-1-enyl]benzoic acid IUPAC Name: 2-methyl-4-methylsulfonyl-3-[(E)-3-oxobut-1-enyl]benzoic acid Traditional Name: 3-[(E)-3-ketobut-1-enyl]-4-mesyl-2-methyl-benzoic acid Formula: C13H14O5S MolecularWeight: 282.31226

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1C=CC(=O)C)S(=O)(=O)C)C(=O)O

Isomeric SMILES

CC1=C(C=CC(=C1/C=C/C(=O)C)S(=O)(=O)C)C(=O)O

InChI

InChI=1S/C13H14O5S/c1-8(14)4-5-10-9(2)11(13(15)16)6-7-12(10)19(3,17)18/h4-7H,1-3H3,(H,15,16)/b5-4+