calcium 4-icosan-3-ylbenzenesulfonate

Systemtic Name: calcium 4-icosan-3-ylbenzenesulfonate Openeye Name: calcium 4-(1-ethyloctadecyl)benzenesulfonate CAS Name: calcium 4-eicosan-3-ylbenzenesulfonate IUPAC Name: calcium 4-icosan-3-ylbenzenesulfonate Traditional Name: calcium 4-(1-ethyloctadecyl)besylate Formula: C52H90CaO6S2 MolecularWeight: 915.4754

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC(CC)C1=CC=C(C=C1)S(=O)(=O)[O-].CCCCCCCCCCCCCCCCCC(CC)C1=CC=C(C=C1)S(=O)(=O)[O-].[Ca+2]

Isomeric SMILES

CCCCCCCCCCCCCCCCCC(CC)C1=CC=C(C=C1)S(=O)(=O)[O-].CCCCCCCCCCCCCCCCCC(CC)C1=CC=C(C=C1)S(=O)(=O)[O-].[Ca+2]

InChI

InChI=1S/2C26H46O3S.Ca/c2*1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(4-2)25-20-22-26(23-21-25)30(27,28)29;/h2*20-24H,3-19H2,1-2H3,(H,27,28,29);/q;;+2/p-2