(2-chloranyl-4-cyano-phenyl) 3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonate

Systemtic Name: (2-chloranyl-4-cyano-phenyl) 3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonate Openeye Name: (2-chloro-4-cyano-phenyl) 3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonate CAS Name: 3,4-dihydro-2H-1,5-benzodioxepin-7-sulfonic acid (2-chloro-4-cyanophenyl) ester IUPAC Name: (2-chloro-4-cyanophenyl) 3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonate Traditional Name: 3,4-dihydro-2H-1,5-benzodioxepin-7-sulfonic acid (2-chloro-4-cyano-phenyl) ester Formula: C16H12ClNO5S MolecularWeight: 365.78818

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C=C2)S(=O)(=O)OC3=C(C=C(C=C3)C#N)Cl)OC1

Isomeric SMILES

C1COC2=C(C=C(C=C2)S(=O)(=O)OC3=C(C=C(C=C3)C#N)Cl)OC1

InChI

InChI=1S/C16H12ClNO5S/c17-13-8-11(10-18)2-4-14(13)23-24(19,20)12-3-5-15-16(9-12)22-7-1-6-21-15/h2-5,8-9H,1,6-7H2