4-methylbenzenesulfonic acid; 2-[(phenylmethyl)amino]propanoate

Systemtic Name: 4-methylbenzenesulfonic acid; 2-[(phenylmethyl)amino]propanoate Openeye Name: 2-(benzylamino)propanoate; 4-methylbenzenesulfonic acid CAS Name: 4-methylbenzenesulfonic acid; 2-[(phenylmethyl)amino]propanoate IUPAC Name: 2-(benzylamino)propanoate; 4-methylbenzenesulfonic acid Traditional Name: 2-(benzylamino)propionate; tosylic acid Formula: C17H20NO5S- MolecularWeight: 350.4094

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.CC(C(=O)[O-])NCC1=CC=CC=C1

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.CC(C(=O)[O-])NCC1=CC=CC=C1

InChI

InChI=1S/C10H13NO2.C7H8O3S/c1-8(10(12)13)11-7-9-5-3-2-4-6-9;1-6-2-4-7(5-3-6)11(8,9)10/h2-6,8,11H,7H2,1H3,(H,12,13);2-5H,1H3,(H,8,9,10)/p-1