sodium 2-octoxy-4-oxidanyl-5-(phenylcarbonyl)benzenesulfonate

Systemtic Name: sodium 2-octoxy-4-oxidanyl-5-(phenylcarbonyl)benzenesulfonate Openeye Name: sodium 5-benzoyl-4-hydroxy-2-octoxy-benzenesulfonate CAS Name: sodium 5-benzoyl-4-hydroxy-2-octoxybenzenesulfonate IUPAC Name: sodium 5-benzoyl-4-hydroxy-2-octoxybenzenesulfonate Traditional Name: sodium 5-benzoyl-4-hydroxy-2-octoxy-besylate Formula: C21H25NaO6S MolecularWeight: 428.47437

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCOC1=C(C=C(C(=C1)O)C(=O)C2=CC=CC=C2)S(=O)(=O)[O-].[Na+]

Isomeric SMILES

CCCCCCCCOC1=C(C=C(C(=C1)O)C(=O)C2=CC=CC=C2)S(=O)(=O)[O-].[Na+]

InChI

InChI=1S/C21H26O6S.Na/c1-2-3-4-5-6-10-13-27-19-15-18(22)17(14-20(19)28(24,25)26)21(23)16-11-8-7-9-12-16;/h7-9,11-12,14-15,22H,2-6,10,13H2,1H3,(H,24,25,26);/q;+1/p-1