2-(aminomethyl)propanedioate; 4-methylbenzenesulfonate

Systemtic Name: 2-(aminomethyl)propanedioate; 4-methylbenzenesulfonate Openeye Name: 2-(aminomethyl)propanedioate; 4-methylbenzenesulfonate CAS Name: 2-(aminomethyl)propanedioate; 4-methylbenzenesulfonate IUPAC Name: 2-(aminomethyl)propanedioate; 4-methylbenzenesulfonate Traditional Name: 2-(aminomethyl)malonate tosylate Formula: C11H12NO7S-3 MolecularWeight: 302.28048

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C7H8O3S.C4H7NO4/c1-6-2-4-7(5-3-6)11(8,9)10;5-1-2(3(6)7)4(8)9/h2-5H,1H3,(H,8,9,10);2H,1,5H2,(H,6,7)(H,8,9)/p-3