4-chloranylbenzenesulfonate; 3-docosyl-2-methyl-1,3-benzoxazol-3-ium

Systemtic Name: 4-chloranylbenzenesulfonate; 3-docosyl-2-methyl-1,3-benzoxazol-3-ium Openeye Name: 4-chlorobenzenesulfonate; 3-docosyl-2-methyl-1,3-benzoxazol-3-ium CAS Name: 4-chlorobenzenesulfonate; 3-docosyl-2-methyl-1,3-benzoxazol-3-ium IUPAC Name: 4-chlorobenzenesulfonate; 3-docosyl-2-methyl-1,3-benzoxazol-3-ium Traditional Name: 3-behenyl-2-methyl-1,3-benzoxazol-3-ium; 4-chlorobesylate Formula: C36H56ClNO4S MolecularWeight: 634.35214

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCCCCC[N+]1=C(OC2=CC=CC=C21)C.C1=CC(=CC=C1S(=O)(=O)[O-])Cl

Isomeric SMILES

CCCCCCCCCCCCCCCCCCCCCC[N+]1=C(OC2=CC=CC=C21)C.C1=CC(=CC=C1S(=O)(=O)[O-])Cl

InChI

InChI=1S/C30H52NO.C6H5ClO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-27-31-28(2)32-30-26-23-22-25-29(30)31;7-5-1-3-6(4-2-5)11(8,9)10/h22-23,25-26H,3-21,24,27H2,1-2H3;1-4H,(H,8,9,10)/q+1;/p-1