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

Systemtic Name: 6-chloranyl-3-ethyl-2-methyl-1,3-benzothiazol-3-ium; 4-methylbenzenesulfonate Openeye Name: 6-chloro-3-ethyl-2-methyl-1,3-benzothiazol-3-ium; 4-methylbenzenesulfonate CAS Name: 6-chloro-3-ethyl-2-methyl-1,3-benzothiazol-3-ium; 4-methylbenzenesulfonate IUPAC Name: 6-chloro-3-ethyl-2-methyl-1,3-benzothiazol-3-ium; 4-methylbenzenesulfonate Traditional Name: 6-chloro-3-ethyl-2-methyl-1,3-benzothiazol-3-ium tosylate Formula: C17H18ClNO3S2 MolecularWeight: 383.91272

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C10H11ClNS.C7H8O3S/c1-3-12-7(2)13-10-6-8(11)4-5-9(10)12;1-6-2-4-7(5-3-6)11(8,9)10/h4-6H,3H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1