4-methylbenzenesulfonic acid; (4-nitrophenyl)methyl (6S)-7-azanyl-3-methyl-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Systemtic Name: 4-methylbenzenesulfonic acid; (4-nitrophenyl)methyl (6S)-7-azanyl-3-methyl-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Openeye Name: 4-methylbenzenesulfonic acid; (4-nitrophenyl)methyl (6S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate CAS Name: (6S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (4-nitrophenyl)methyl ester; 4-methylbenzenesulfonic acid IUPAC Name: 4-methylbenzenesulfonic acid; (4-nitrophenyl)methyl (6S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Traditional Name: (6S)-7-amino-8-keto-3-methyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (4-nitrobenzyl) ester; tosylic acid Formula: C22H23N3O8S2 MolecularWeight: 521.56332

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(N2C(C(C2=O)N)SC1)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)O

Isomeric SMILES

CC1=C(N2[C@H](C(C2=O)N)SC1)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)O

InChI

InChI=1S/C15H15N3O5S.C7H8O3S/c1-8-7-24-14-11(16)13(19)17(14)12(8)15(20)23-6-9-2-4-10(5-3-9)18(21)22;1-6-2-4-7(5-3-6)11(8,9)10/h2-5,11,14H,6-7,16H2,1H3;2-5H,1H3,(H,8,9,10)/t11?,14-;/m0./s1