6-chloranyl-3-ethyl-2-methyl-5-phenyl-1,3-benzothiazol-3-ium; 4-methylbenzenesulfonate

Systemtic Name: 6-chloranyl-3-ethyl-2-methyl-5-phenyl-1,3-benzothiazol-3-ium; 4-methylbenzenesulfonate Openeye Name: 6-chloro-3-ethyl-2-methyl-5-phenyl-1,3-benzothiazol-3-ium; 4-methylbenzenesulfonate CAS Name: 6-chloro-3-ethyl-2-methyl-5-phenyl-1,3-benzothiazol-3-ium; 4-methylbenzenesulfonate IUPAC Name: 6-chloro-3-ethyl-2-methyl-5-phenyl-1,3-benzothiazol-3-ium; 4-methylbenzenesulfonate Traditional Name: 6-chloro-3-ethyl-2-methyl-5-phenyl-1,3-benzothiazol-3-ium tosylate Formula: C23H22ClNO3S2 MolecularWeight: 460.00868

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=C(SC2=C1C=C(C(=C2)Cl)C3=CC=CC=C3)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CC[N+]1=C(SC2=C1C=C(C(=C2)Cl)C3=CC=CC=C3)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C16H15ClNS.C7H8O3S/c1-3-18-11(2)19-16-10-14(17)13(9-15(16)18)12-7-5-4-6-8-12;1-6-2-4-7(5-3-6)11(8,9)10/h4-10H,3H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1