sodium 3-butyl-2-oxidanyl-6-phenyl-benzenesulfonate

Systemtic Name: sodium 3-butyl-2-oxidanyl-6-phenyl-benzenesulfonate Openeye Name: sodium 3-butyl-2-hydroxy-6-phenyl-benzenesulfonate CAS Name: sodium 3-butyl-2-hydroxy-6-phenylbenzenesulfonate IUPAC Name: sodium 3-butyl-2-hydroxy-6-phenylbenzenesulfonate Traditional Name: sodium 3-butyl-2-hydroxy-6-phenyl-besylate Formula: C16H17NaO4S MolecularWeight: 328.35855

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=C(C(=C(C=C1)C2=CC=CC=C2)S(=O)(=O)[O-])O.[Na+]

Isomeric SMILES

CCCCC1=C(C(=C(C=C1)C2=CC=CC=C2)S(=O)(=O)[O-])O.[Na+]

InChI

InChI=1S/C16H18O4S.Na/c1-2-3-7-13-10-11-14(12-8-5-4-6-9-12)16(15(13)17)21(18,19)20;/h4-6,8-11,17H,2-3,7H2,1H3,(H,18,19,20);/q;+1/p-1