4-methylbenzenesulfonic acid; (4-nitrophenyl)methyl 7-azanyl-3-chloranyl-3-methyl-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

Systemtic Name: 4-methylbenzenesulfonic acid; (4-nitrophenyl)methyl 7-azanyl-3-chloranyl-3-methyl-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate Openeye Name: 4-methylbenzenesulfonic acid; (4-nitrophenyl)methyl 7-amino-3-chloro-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate CAS Name: 7-amino-3-chloro-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid (4-nitrophenyl)methyl ester; 4-methylbenzenesulfonic acid IUPAC Name: 4-methylbenzenesulfonic acid; (4-nitrophenyl)methyl 7-amino-3-chloro-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate Traditional Name: 7-amino-3-chloro-8-keto-3-methyl-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid (4-nitrobenzyl) ester; tosylic acid Formula: C22H24ClN3O8S2 MolecularWeight: 558.02426

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.CC1(CSC2C(C(=O)N2C1C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])N)Cl

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.CC1(CSC2C(C(=O)N2C1C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])N)Cl

InChI

InChI=1S/C15H16ClN3O5S.C7H8O3S/c1-15(16)7-25-13-10(17)12(20)18(13)11(15)14(21)24-6-8-2-4-9(5-3-8)19(22)23;1-6-2-4-7(5-3-6)11(8,9)10/h2-5,10-11,13H,6-7,17H2,1H3;2-5H,1H3,(H,8,9,10)