benzenesulfonate; 4-(3,5-dimethyl-1,3-benzothiazol-3-ium-2-yl)benzaldehyde

Systemtic Name: benzenesulfonate; 4-(3,5-dimethyl-1,3-benzothiazol-3-ium-2-yl)benzaldehyde Openeye Name: benzenesulfonate; 4-(3,5-dimethyl-1,3-benzothiazol-3-ium-2-yl)benzaldehyde CAS Name: benzenesulfonate; 4-(3,5-dimethyl-1,3-benzothiazol-3-ium-2-yl)benzaldehyde IUPAC Name: benzenesulfonate; 4-(3,5-dimethyl-1,3-benzothiazol-3-ium-2-yl)benzaldehyde Traditional Name: 4-(3,5-dimethyl-1,3-benzothiazol-3-ium-2-yl)benzaldehyde besylate Formula: C22H19NO4S2 MolecularWeight: 425.52056

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)SC(=[N+]2C)C3=CC=C(C=C3)C=O.C1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CC1=CC2=C(C=C1)SC(=[N+]2C)C3=CC=C(C=C3)C=O.C1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C16H14NOS.C6H6O3S/c1-11-3-8-15-14(9-11)17(2)16(19-15)13-6-4-12(10-18)5-7-13;7-10(8,9)6-4-2-1-3-5-6/h3-10H,1-2H3;1-5H,(H,7,8,9)/q+1;/p-1