3-ethyl-5-iodanyl-2-methyl-1,3-benzoxazol-3-ium; 4-methylbenzenesulfonate

Systemtic Name: 3-ethyl-5-iodanyl-2-methyl-1,3-benzoxazol-3-ium; 4-methylbenzenesulfonate Openeye Name: 3-ethyl-5-iodo-2-methyl-1,3-benzoxazol-3-ium; 4-methylbenzenesulfonate CAS Name: 3-ethyl-5-iodo-2-methyl-1,3-benzoxazol-3-ium; 4-methylbenzenesulfonate IUPAC Name: 3-ethyl-5-iodo-2-methyl-1,3-benzoxazol-3-ium; 4-methylbenzenesulfonate Traditional Name: 3-ethyl-5-iodo-2-methyl-1,3-benzoxazol-3-ium tosylate Formula: C17H18INO4S MolecularWeight: 459.29859

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C10H11INO.C7H8O3S/c1-3-12-7(2)13-10-5-4-8(11)6-9(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