(4-carbamimidoylphenyl) 2-azanylbenzoate; 4-methylbenzenesulfonic acid

Systemtic Name: (4-carbamimidoylphenyl) 2-azanylbenzoate; 4-methylbenzenesulfonic acid Openeye Name: (4-carbamimidoylphenyl) 2-aminobenzoate; 4-methylbenzenesulfonic acid CAS Name: 2-aminobenzoic acid (4-carbamimidoylphenyl) ester; 4-methylbenzenesulfonic acid IUPAC Name: (4-carbamimidoylphenyl) 2-aminobenzoate; 4-methylbenzenesulfonic acid Traditional Name: 2-aminobenzoic acid (4-amidinophenyl) ester; tosylic acid Formula: C21H21N3O5S MolecularWeight: 427.47354

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC=C(C(=C1)C(=O)OC2=CC=C(C=C2)C(=N)N)N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC=C(C(=C1)C(=O)OC2=CC=C(C=C2)C(=N)N)N

InChI

InChI=1S/C14H13N3O2.C7H8O3S/c15-12-4-2-1-3-11(12)14(18)19-10-7-5-9(6-8-10)13(16)17;1-6-2-4-7(5-3-6)11(8,9)10/h1-8H,15H2,(H3,16,17);2-5H,1H3,(H,8,9,10)