2-oxidanylidene-1-azacyclotridecane-3-sulfonic acid; (E)-4-phenoxybut-2-enoic acid

Systemtic Name: 2-oxidanylidene-1-azacyclotridecane-3-sulfonic acid; (E)-4-phenoxybut-2-enoic acid Openeye Name: 2-oxo-azacyclotridecane-3-sulfonic acid; (E)-4-phenoxybut-2-enoic acid CAS Name: 2-oxo-azacyclotridecane-3-sulfonic acid; (E)-4-phenoxy-2-butenoic acid IUPAC Name: 2-oxo-azacyclotridecane-3-sulfonic acid; (E)-4-phenoxybut-2-enoic acid Traditional Name: 2-keto-azacyclotridecane-3-sulfonic acid; (E)-4-phenoxybut-2-enoic acid Formula: C22H33NO7S MolecularWeight: 455.56492

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCCCNC(=O)C(CCCC1)S(=O)(=O)O.C1=CC=C(C=C1)OCC=CC(=O)O

Isomeric SMILES

C1CCCCCNC(=O)C(CCCC1)S(=O)(=O)O.C1=CC=C(C=C1)OC/C=C/C(=O)O

InChI

InChI=1S/C12H23NO4S.C10H10O3/c14-12-11(18(15,16)17)9-7-5-3-1-2-4-6-8-10-13-12;11-10(12)7-4-8-13-9-5-2-1-3-6-9/h11H,1-10H2,(H,13,14)(H,15,16,17);1-7H,8H2,(H,11,12)/b;7-4+