4-methylbenzenesulfonic acid; (phenylmethyl) 3-azanyl-3-(1,3-benzodioxol-5-yl)propanoate

Systemtic Name: 4-methylbenzenesulfonic acid; (phenylmethyl) 3-azanyl-3-(1,3-benzodioxol-5-yl)propanoate Openeye Name: benzyl 3-amino-3-(1,3-benzodioxol-5-yl)propanoate; 4-methylbenzenesulfonic acid CAS Name: 3-amino-3-(1,3-benzodioxol-5-yl)propanoic acid (phenylmethyl) ester; 4-methylbenzenesulfonic acid IUPAC Name: benzyl 3-amino-3-(1,3-benzodioxol-5-yl)propanoate; 4-methylbenzenesulfonic acid Traditional Name: 3-amino-3-(1,3-benzodioxol-5-yl)propionic acid benzyl ester; tosylic acid Formula: C24H25NO7S MolecularWeight: 471.5228

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.C1OC2=C(O1)C=C(C=C2)C(CC(=O)OCC3=CC=CC=C3)N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.C1OC2=C(O1)C=C(C=C2)C(CC(=O)OCC3=CC=CC=C3)N

InChI

InChI=1S/C17H17NO4.C7H8O3S/c18-14(13-6-7-15-16(8-13)22-11-21-15)9-17(19)20-10-12-4-2-1-3-5-12;1-6-2-4-7(5-3-6)11(8,9)10/h1-8,14H,9-11,18H2;2-5H,1H3,(H,8,9,10)