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

Systemtic Name: tert-butyl 7-azanyl-3-(methoxymethyl)-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate; 4-methylbenzenesulfonic acid Openeye Name: tert-butyl 7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate; 4-methylbenzenesulfonic acid CAS Name: 7-amino-3-(methoxymethyl)-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 7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate; 4-methylbenzenesulfonic acid Traditional Name: 7-amino-8-keto-3-(methoxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid tert-butyl ester; tosylic acid Formula: C20H28N2O7S2 MolecularWeight: 472.57552

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.CC(C)(C)OC(=O)C1=C(CSC2N1C(=O)C2N)COC

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.CC(C)(C)OC(=O)C1=C(CSC2N1C(=O)C2N)COC

InChI

InChI=1S/C13H20N2O4S.C7H8O3S/c1-13(2,3)19-12(17)9-7(5-18-4)6-20-11-8(14)10(16)15(9)11;1-6-2-4-7(5-3-6)11(8,9)10/h8,11H,5-6,14H2,1-4H3;2-5H,1H3,(H,8,9,10)