chromen-2-one; 4-methylbenzenesulfonate

Systemtic Name: chromen-2-one; 4-methylbenzenesulfonate Openeye Name: chromen-2-one; 4-methylbenzenesulfonate CAS Name: 1-benzopyran-2-one; 4-methylbenzenesulfonate IUPAC Name: chromen-2-one; 4-methylbenzenesulfonate Traditional Name: coumarin tosylate Formula: C16H13O5S- MolecularWeight: 317.33642

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=C2C(=C1)C=CC(=O)O2

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=C2C(=C1)C=CC(=O)O2

InChI

InChI=1S/C9H6O2.C7H8O3S/c10-9-6-5-7-3-1-2-4-8(7)11-9;1-6-2-4-7(5-3-6)11(8,9)10/h1-6H;2-5H,1H3,(H,8,9,10)/p-1