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

Systemtic Name: 4-chloranylbenzenesulfonate; 2-methyl-3-octadecyl-1,3-benzoxazol-3-ium Openeye Name: 4-chlorobenzenesulfonate; 2-methyl-3-octadecyl-1,3-benzoxazol-3-ium CAS Name: 4-chlorobenzenesulfonate; 2-methyl-3-octadecyl-1,3-benzoxazol-3-ium IUPAC Name: 4-chlorobenzenesulfonate; 2-methyl-3-octadecyl-1,3-benzoxazol-3-ium Traditional Name: 4-chlorobesylate; 2-methyl-3-stearyl-1,3-benzoxazol-3-ium Formula: C32H48ClNO4S MolecularWeight: 578.24582

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C26H44NO.C6H5ClO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-27-24(2)28-26-22-19-18-21-25(26)27;7-5-1-3-6(4-2-5)11(8,9)10/h18-19,21-22H,3-17,20,23H2,1-2H3;1-4H,(H,8,9,10)/q+1;/p-1