(diphenylmethyl) 7-azanyl-3-methyl-8-oxidanylidene-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate; 4-methylbenzenesulfonic acid

Systemtic Name: (diphenylmethyl) 7-azanyl-3-methyl-8-oxidanylidene-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate; 4-methylbenzenesulfonic acid Openeye Name: benzhydryl 7-amino-3-methyl-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate; 4-methylbenzenesulfonic acid CAS Name: 7-amino-3-methyl-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (diphenylmethyl) ester; 4-methylbenzenesulfonic acid IUPAC Name: benzhydryl 7-amino-3-methyl-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate; 4-methylbenzenesulfonic acid Traditional Name: 7-amino-8-keto-3-methyl-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid benzhydryl ester; tosylic acid Formula: C28H28N2O7S MolecularWeight: 536.59612

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(N2C(C(C2=O)N)OC1)C(=O)OC(C3=CC=CC=C3)C4=CC=CC=C4.CC1=CC=C(C=C1)S(=O)(=O)O

Isomeric SMILES

CC1=C(N2C(C(C2=O)N)OC1)C(=O)OC(C3=CC=CC=C3)C4=CC=CC=C4.CC1=CC=C(C=C1)S(=O)(=O)O

InChI

InChI=1S/C21H20N2O4.C7H8O3S/c1-13-12-26-20-16(22)19(24)23(20)17(13)21(25)27-18(14-8-4-2-5-9-14)15-10-6-3-7-11-15;1-6-2-4-7(5-3-6)11(8,9)10/h2-11,16,18,20H,12,22H2,1H3;2-5H,1H3,(H,8,9,10)