5-chloranyl-3-methyl-2-methylsulfanyl-1,3-benzoxazol-3-ium; 4-methylbenzenesulfonate

Systemtic Name: 5-chloranyl-3-methyl-2-methylsulfanyl-1,3-benzoxazol-3-ium; 4-methylbenzenesulfonate Openeye Name: 5-chloro-3-methyl-2-methylsulfanyl-1,3-benzoxazol-3-ium; 4-methylbenzenesulfonate CAS Name: 5-chloro-3-methyl-2-(methylthio)-1,3-benzoxazol-3-ium; 4-methylbenzenesulfonate IUPAC Name: 5-chloro-3-methyl-2-methylsulfanyl-1,3-benzoxazol-3-ium; 4-methylbenzenesulfonate Traditional Name: 5-chloro-3-methyl-2-(methylthio)-1,3-benzoxazol-3-ium tosylate Formula: C16H16ClNO4S2 MolecularWeight: 385.88554

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=C(OC2=C1C=C(C=C2)Cl)SC

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=C(OC2=C1C=C(C=C2)Cl)SC

InChI

InChI=1S/C9H9ClNOS.C7H8O3S/c1-11-7-5-6(10)3-4-8(7)12-9(11)13-2;1-6-2-4-7(5-3-6)11(8,9)10/h3-5H,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1