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

Systemtic Name: tert-butyl (6S)-7-azanyl-3-methyl-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate; 4-methylbenzenesulfonic acid Openeye Name: tert-butyl (6S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate; 4-methylbenzenesulfonic acid CAS Name: (6S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid tert-butyl ester; 4-methylbenzenesulfonic acid IUPAC Name: tert-butyl (6S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate; 4-methylbenzenesulfonic acid Traditional Name: (6S)-7-amino-8-keto-3-methyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid tert-butyl ester; tosylic acid Formula: C19H26N2O6S2 MolecularWeight: 442.54954

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(N2C(C(C2=O)N)SC1)C(=O)OC(C)(C)C.CC1=CC=C(C=C1)S(=O)(=O)O

Isomeric SMILES

CC1=C(N2[C@H](C(C2=O)N)SC1)C(=O)OC(C)(C)C.CC1=CC=C(C=C1)S(=O)(=O)O

InChI

InChI=1S/C12H18N2O3S.C7H8O3S/c1-6-5-18-10-7(13)9(15)14(10)8(6)11(16)17-12(2,3)4;1-6-2-4-7(5-3-6)11(8,9)10/h7,10H,5,13H2,1-4H3;2-5H,1H3,(H,8,9,10)/t7?,10-;/m0./s1