3-(5-bromanyl-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanoic acid; 4-methylbenzenesulfonate

Systemtic Name: 3-(5-bromanyl-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanoic acid; 4-methylbenzenesulfonate Openeye Name: 3-(5-bromo-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanoic acid; 4-methylbenzenesulfonate CAS Name: 3-(5-bromo-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanoic acid; 4-methylbenzenesulfonate IUPAC Name: 3-(5-bromo-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanoic acid; 4-methylbenzenesulfonate Traditional Name: 3-(5-bromo-2-methyl-1,3-benzothiazol-3-ium-3-yl)propionic acid tosylate Formula: C18H18BrNO5S2 MolecularWeight: 472.37322

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=[N+](C2=C(S1)C=CC(=C2)Br)CCC(=O)O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=[N+](C2=C(S1)C=CC(=C2)Br)CCC(=O)O

InChI

InChI=1S/C11H10BrNO2S.C7H8O3S/c1-7-13(5-4-11(14)15)9-6-8(12)2-3-10(9)16-7;1-6-2-4-7(5-3-6)11(8,9)10/h2-3,6H,4-5H2,1H3;2-5H,1H3,(H,8,9,10)