sodium 4-(3,3-dimethyltridecanoyl)benzenesulfonate

Systemtic Name: sodium 4-(3,3-dimethyltridecanoyl)benzenesulfonate Openeye Name: sodium 4-(3,3-dimethyltridecanoyl)benzenesulfonate CAS Name: sodium 4-(3,3-dimethyl-1-oxotridecyl)benzenesulfonate IUPAC Name: sodium 4-(3,3-dimethyltridecanoyl)benzenesulfonate Traditional Name: sodium 4-(3,3-dimethyltridecanoyl)besylate Formula: C21H33NaO4S MolecularWeight: 404.53909

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H34O4S.Na/c1-4-5-6-7-8-9-10-11-16-21(2,3)17-20(22)18-12-14-19(15-13-18)26(23,24)25;/h12-15H,4-11,16-17H2,1-3H3,(H,23,24,25);/q;+1/p-1