3-ethyl-2-methyl-5-methylsulfinyl-1,3-benzothiazol-3-ium; 4-methylbenzenesulfonate

Systemtic Name: 3-ethyl-2-methyl-5-methylsulfinyl-1,3-benzothiazol-3-ium; 4-methylbenzenesulfonate Openeye Name: 3-ethyl-2-methyl-5-methylsulfinyl-1,3-benzothiazol-3-ium; 4-methylbenzenesulfonate CAS Name: 3-ethyl-2-methyl-5-methylsulfinyl-1,3-benzothiazol-3-ium; 4-methylbenzenesulfonate IUPAC Name: 3-ethyl-2-methyl-5-methylsulfinyl-1,3-benzothiazol-3-ium; 4-methylbenzenesulfonate Traditional Name: 3-ethyl-2-methyl-5-methylsulfinyl-1,3-benzothiazol-3-ium tosylate Formula: C18H21NO4S3 MolecularWeight: 411.55864

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C11H14NOS2.C7H8O3S/c1-4-12-8(2)14-11-6-5-9(15(3)13)7-10(11)12;1-6-2-4-7(5-3-6)11(8,9)10/h5-7H,4H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1