2-chloranyl-4-methylsulfonyl-5-(3-oxidanylidenecyclohexen-1-yl)-3-(phenoxymethyl)benzoic acid

Systemtic Name: 2-chloranyl-4-methylsulfonyl-5-(3-oxidanylidenecyclohexen-1-yl)-3-(phenoxymethyl)benzoic acid Openeye Name: 2-chloro-4-methylsulfonyl-5-(3-oxocyclohexen-1-yl)-3-(phenoxymethyl)benzoic acid CAS Name: 2-chloro-4-methylsulfonyl-5-(3-oxo-1-cyclohexenyl)-3-(phenoxymethyl)benzoic acid IUPAC Name: 2-chloro-4-methylsulfonyl-5-(3-oxocyclohexen-1-yl)-3-(phenoxymethyl)benzoic acid Traditional Name: 2-chloro-5-(3-ketocyclohexen-1-yl)-4-mesyl-3-(phenoxymethyl)benzoic acid Formula: C21H19ClO6S MolecularWeight: 434.88996

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=C(C(=C(C=C1C2=CC(=O)CCC2)C(=O)O)Cl)COC3=CC=CC=C3

Isomeric SMILES

CS(=O)(=O)C1=C(C(=C(C=C1C2=CC(=O)CCC2)C(=O)O)Cl)COC3=CC=CC=C3

InChI

InChI=1S/C21H19ClO6S/c1-29(26,27)20-16(13-6-5-7-14(23)10-13)11-17(21(24)25)19(22)18(20)12-28-15-8-3-2-4-9-15/h2-4,8-11H,5-7,12H2,1H3,(H,24,25)