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

Systemtic Name: 4-chloranylbenzenesulfonate; 3-icosyl-2-methyl-1,3-benzoxazol-3-ium Openeye Name: 4-chlorobenzenesulfonate; 3-icosyl-2-methyl-1,3-benzoxazol-3-ium CAS Name: 4-chlorobenzenesulfonate; 3-eicosyl-2-methyl-1,3-benzoxazol-3-ium IUPAC Name: 4-chlorobenzenesulfonate; 3-icosyl-2-methyl-1,3-benzoxazol-3-ium Traditional Name: 3-arachyl-2-methyl-1,3-benzoxazol-3-ium; 4-chlorobesylate Formula: C34H52ClNO4S MolecularWeight: 606.29898

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C28H48NO.C6H5ClO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-29-26(2)30-28-24-21-20-23-27(28)29;7-5-1-3-6(4-2-5)11(8,9)10/h20-21,23-24H,3-19,22,25H2,1-2H3;1-4H,(H,8,9,10)/q+1;/p-1