2,3-dimethyl-1,3-benzoxazol-3-ium-5-carboxylic acid; 4-methylbenzenesulfonate

Systemtic Name: 2,3-dimethyl-1,3-benzoxazol-3-ium-5-carboxylic acid; 4-methylbenzenesulfonate Openeye Name: 2,3-dimethyl-1,3-benzoxazol-3-ium-5-carboxylic acid; 4-methylbenzenesulfonate CAS Name: 2,3-dimethyl-1,3-benzoxazol-3-ium-5-carboxylic acid; 4-methylbenzenesulfonate IUPAC Name: 2,3-dimethyl-1,3-benzoxazol-3-ium-5-carboxylic acid; 4-methylbenzenesulfonate Traditional Name: 2,3-dimethyl-1,3-benzoxazol-3-ium-5-carboxylic acid tosylate Formula: C17H17NO6S MolecularWeight: 363.38498

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=[N+](C2=C(O1)C=CC(=C2)C(=O)O)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=[N+](C2=C(O1)C=CC(=C2)C(=O)O)C

InChI

InChI=1S/C10H9NO3.C7H8O3S/c1-6-11(2)8-5-7(10(12)13)3-4-9(8)14-6;1-6-2-4-7(5-3-6)11(8,9)10/h3-5H,1-2H3;2-5H,1H3,(H,8,9,10)