4-methylbenzenesulfonic acid; (phenylmethyl) 2-azanyl-3-(4-nitrophenyl)propanoate

Systemtic Name: 4-methylbenzenesulfonic acid; (phenylmethyl) 2-azanyl-3-(4-nitrophenyl)propanoate Openeye Name: benzyl 2-amino-3-(4-nitrophenyl)propanoate; 4-methylbenzenesulfonic acid CAS Name: 2-amino-3-(4-nitrophenyl)propanoic acid (phenylmethyl) ester; 4-methylbenzenesulfonic acid IUPAC Name: benzyl 2-amino-3-(4-nitrophenyl)propanoate; 4-methylbenzenesulfonic acid Traditional Name: 2-amino-3-(4-nitrophenyl)propionic acid benzyl ester; tosylic acid Formula: C23H24N2O7S MolecularWeight: 472.51086

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC=C(C=C1)COC(=O)C(CC2=CC=C(C=C2)[N+](=O)[O-])N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC=C(C=C1)COC(=O)C(CC2=CC=C(C=C2)[N+](=O)[O-])N

InChI

InChI=1S/C16H16N2O4.C7H8O3S/c17-15(10-12-6-8-14(9-7-12)18(20)21)16(19)22-11-13-4-2-1-3-5-13;1-6-2-4-7(5-3-6)11(8,9)10/h1-9,15H,10-11,17H2;2-5H,1H3,(H,8,9,10)