4-methylbenzenesulfonate; 2-(2,5,6-trimethyl-1,3-benzothiazol-3-ium-3-yl)ethanol

Systemtic Name: 4-methylbenzenesulfonate; 2-(2,5,6-trimethyl-1,3-benzothiazol-3-ium-3-yl)ethanol Openeye Name: 4-methylbenzenesulfonate; 2-(2,5,6-trimethyl-1,3-benzothiazol-3-ium-3-yl)ethanol CAS Name: 4-methylbenzenesulfonate; 2-(2,5,6-trimethyl-1,3-benzothiazol-3-ium-3-yl)ethanol IUPAC Name: 4-methylbenzenesulfonate; 2-(2,5,6-trimethyl-1,3-benzothiazol-3-ium-3-yl)ethanol Traditional Name: 2-(2,5,6-trimethyl-1,3-benzothiazol-3-ium-3-yl)ethanol tosylate Formula: C19H23NO4S2 MolecularWeight: 393.52022

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC2=C(C=C1C)SC(=[N+]2CCO)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC2=C(C=C1C)SC(=[N+]2CCO)C

InChI

InChI=1S/C12H16NOS.C7H8O3S/c1-8-6-11-12(7-9(8)2)15-10(3)13(11)4-5-14;1-6-2-4-7(5-3-6)11(8,9)10/h6-7,14H,4-5H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1