4-methylbenzenesulfonic acid; 2-[(4-nitrophenyl)methylamino]-3-oxidanyl-butanoic acid

Systemtic Name: 4-methylbenzenesulfonic acid; 2-[(4-nitrophenyl)methylamino]-3-oxidanyl-butanoic acid Openeye Name: 3-hydroxy-2-[(4-nitrophenyl)methylamino]butanoic acid; 4-methylbenzenesulfonic acid CAS Name: 3-hydroxy-2-[(4-nitrophenyl)methylamino]butanoic acid; 4-methylbenzenesulfonic acid IUPAC Name: 3-hydroxy-2-[(4-nitrophenyl)methylamino]butanoic acid; 4-methylbenzenesulfonic acid Traditional Name: 3-hydroxy-2-[(4-nitrobenzyl)amino]butyric acid; tosylic acid Formula: C18H22N2O8S MolecularWeight: 426.44088

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C11H14N2O5.C7H8O3S/c1-7(14)10(11(15)16)12-6-8-2-4-9(5-3-8)13(17)18;1-6-2-4-7(5-3-6)11(8,9)10/h2-5,7,10,12,14H,6H2,1H3,(H,15,16);2-5H,1H3,(H,8,9,10)