4-methylbenzenesulfonate; (E)-3-(1-methylpyridin-1-ium-3-yl)prop-2-en-1-ol

Systemtic Name: 4-methylbenzenesulfonate; (E)-3-(1-methylpyridin-1-ium-3-yl)prop-2-en-1-ol Openeye Name: 4-methylbenzenesulfonate; (E)-3-(1-methylpyridin-1-ium-3-yl)prop-2-en-1-ol CAS Name: 4-methylbenzenesulfonate; (E)-3-(1-methyl-3-pyridin-1-iumyl)-2-propen-1-ol IUPAC Name: 4-methylbenzenesulfonate; (E)-3-(1-methylpyridin-1-ium-3-yl)prop-2-en-1-ol Traditional Name: (E)-3-(1-methylpyridin-1-ium-3-yl)prop-2-en-1-ol tosylate Formula: C16H19NO4S MolecularWeight: 321.39136

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CC=CC(=C1)C=CCO

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CC=CC(=C1)/C=C/CO

InChI

InChI=1S/C9H12NO.C7H8O3S/c1-10-6-2-4-9(8-10)5-3-7-11;1-6-2-4-7(5-3-6)11(8,9)10/h2-6,8,11H,7H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b5-3+;