4-methylbenzenesulfonate; 3-prop-2-enyl-1,3-benzothiazol-3-ium

Systemtic Name: 4-methylbenzenesulfonate; 3-prop-2-enyl-1,3-benzothiazol-3-ium Openeye Name: 3-allyl-1,3-benzothiazol-3-ium; 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonate; 3-prop-2-enyl-1,3-benzothiazol-3-ium IUPAC Name: 4-methylbenzenesulfonate; 3-prop-2-enyl-1,3-benzothiazol-3-ium Traditional Name: 3-allyl-1,3-benzothiazol-3-ium tosylate Formula: C17H17NO3S2 MolecularWeight: 347.45178

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C=CC[N+]1=CSC2=CC=CC=C21

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C=CC[N+]1=CSC2=CC=CC=C21

InChI

InChI=1S/C10H10NS.C7H8O3S/c1-2-7-11-8-12-10-6-4-3-5-9(10)11;1-6-2-4-7(5-3-6)11(8,9)10/h2-6,8H,1,7H2;2-5H,1H3,(H,8,9,10)/q+1;/p-1