4-methylbenzenesulfonate; 4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)benzaldehyde

Systemtic Name: 4-methylbenzenesulfonate; 4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)benzaldehyde Openeye Name: 4-methylbenzenesulfonate; 4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)benzaldehyde CAS Name: 4-methylbenzenesulfonate; 4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)benzaldehyde IUPAC Name: 4-methylbenzenesulfonate; 4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)benzaldehyde Traditional Name: 4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)benzaldehyde tosylate Formula: C22H19NO4S2 MolecularWeight: 425.52056

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=C(SC2=CC=CC=C21)C3=CC=C(C=C3)C=O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=C(SC2=CC=CC=C21)C3=CC=C(C=C3)C=O

InChI

InChI=1S/C15H12NOS.C7H8O3S/c1-16-13-4-2-3-5-14(13)18-15(16)12-8-6-11(10-17)7-9-12;1-6-2-4-7(5-3-6)11(8,9)10/h2-10H,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1