2-methyl-5-[(5-oxidanylpyridin-1-ium-3-yl)methyl]benzenesulfonate

Systemtic Name: 2-methyl-5-[(5-oxidanylpyridin-1-ium-3-yl)methyl]benzenesulfonate Openeye Name: 5-[(5-hydroxypyridin-1-ium-3-yl)methyl]-2-methyl-benzenesulfonate CAS Name: 5-[(5-hydroxy-3-pyridin-1-iumyl)methyl]-2-methylbenzenesulfonate IUPAC Name: 5-[(5-hydroxypyridin-1-ium-3-yl)methyl]-2-methylbenzenesulfonate Traditional Name: 5-[(5-hydroxypyridin-1-ium-3-yl)methyl]-2-methyl-besylate Formula: C13H13NO4S MolecularWeight: 279.31162

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)CC2=CC(=C[NH+]=C2)O)S(=O)(=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1)CC2=CC(=C[NH+]=C2)O)S(=O)(=O)[O-]

InChI

InChI=1S/C13H13NO4S/c1-9-2-3-10(6-13(9)19(16,17)18)4-11-5-12(15)8-14-7-11/h2-3,5-8,15H,4H2,1H3,(H,16,17,18)