2-octoxy-4-oxidanyl-5-(phenylcarbonyl)benzenesulfonic acid

Systemtic Name: 2-octoxy-4-oxidanyl-5-(phenylcarbonyl)benzenesulfonic acid Openeye Name: 5-benzoyl-4-hydroxy-2-octoxy-benzenesulfonic acid CAS Name: 5-benzoyl-4-hydroxy-2-octoxybenzenesulfonic acid IUPAC Name: 5-benzoyl-4-hydroxy-2-octoxybenzenesulfonic acid Traditional Name: 5-benzoyl-4-hydroxy-2-octoxy-besylic acid Formula: C21H26O6S MolecularWeight: 406.49254

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCOC1=C(C=C(C(=C1)O)C(=O)C2=CC=CC=C2)S(=O)(=O)O

Isomeric SMILES

CCCCCCCCOC1=C(C=C(C(=C1)O)C(=O)C2=CC=CC=C2)S(=O)(=O)O

InChI

InChI=1S/C21H26O6S/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)