3-(phenylmethoxycarbonylamino)-1-sulfonyl-2,3,4,7-tetrahydroazepin-1-ium-2-carboxylic acid

Systemtic Name: 3-(phenylmethoxycarbonylamino)-1-sulfonyl-2,3,4,7-tetrahydroazepin-1-ium-2-carboxylic acid Openeye Name: 3-(benzyloxycarbonylamino)-1-sulfonyl-2,3,4,7-tetrahydroazepin-1-ium-2-carboxylic acid CAS Name: 3-(phenylmethoxycarbonylamino)-1-sulfonyl-2,3,4,7-tetrahydroazepin-1-ium-2-carboxylic acid IUPAC Name: 3-(phenylmethoxycarbonylamino)-1-sulfonyl-2,3,4,7-tetrahydroazepin-1-ium-2-carboxylic acid Traditional Name: 3-(benzyloxycarbonylamino)-1-sulfonyl-2,3,4,7-tetrahydroazepin-1-ium-2-carboxylic acid Formula: C15H17N2O6S+ MolecularWeight: 353.37028

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1C=CC[N+](=S(=O)=O)C(C1NC(=O)OCC2=CC=CC=C2)C(=O)O

Isomeric SMILES

C1C=CC[N+](=S(=O)=O)C(C1NC(=O)OCC2=CC=CC=C2)C(=O)O

InChI

InChI=1S/C15H16N2O6S/c18-14(19)13-12(8-4-5-9-17(13)24(21)22)16-15(20)23-10-11-6-2-1-3-7-11/h1-7,12-13H,8-10H2,(H-,16,18,19,20)/p+1