2,3-dihydro-1H-pyrrolo[2,1-b][1,3]benzothiazol-9-ium; 4-methylbenzenesulfonate

Systemtic Name: 2,3-dihydro-1H-pyrrolo[2,1-b][1,3]benzothiazol-9-ium; 4-methylbenzenesulfonate Openeye Name: 2,3-dihydro-1H-pyrrolo[2,1-b][1,3]benzothiazol-9-ium; 4-methylbenzenesulfonate CAS Name: 2,3-dihydro-1H-pyrrolo[2,1-b][1,3]benzothiazol-9-ium; 4-methylbenzenesulfonate IUPAC Name: 2,3-dihydro-1H-pyrrolo[2,1-b][1,3]benzothiazol-9-ium; 4-methylbenzenesulfonate Traditional Name: 2,3-dihydro-1H-pyrrolo[2,1-b][1,3]benzothiazol-9-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-].C1CC2=[N+](C1)C3=CC=CC=C3S2

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C1CC2=[N+](C1)C3=CC=CC=C3S2

InChI

InChI=1S/C10H10NS.C7H8O3S/c1-2-5-9-8(4-1)11-7-3-6-10(11)12-9;1-6-2-4-7(5-3-6)11(8,9)10/h1-2,4-5H,3,6-7H2;2-5H,1H3,(H,8,9,10)/q+1;/p-1