4-hexadecylbenzene-1,2,3-trisulfonic acid

Systemtic Name: 4-hexadecylbenzene-1,2,3-trisulfonic acid Openeye Name: 4-hexadecylbenzene-1,2,3-trisulfonic acid CAS Name: 4-hexadecylbenzene-1,2,3-trisulfonic acid IUPAC Name: 4-hexadecylbenzene-1,2,3-trisulfonic acid Traditional Name: 4-cetylbenzene-1,2,3-trisulfonic acid Formula: C22H38O9S3 MolecularWeight: 542.72672

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCC1=C(C(=C(C=C1)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O

Isomeric SMILES

CCCCCCCCCCCCCCCCC1=C(C(=C(C=C1)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C22H38O9S3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17-18-20(32(23,24)25)22(34(29,30)31)21(19)33(26,27)28/h17-18H,2-16H2,1H3,(H,23,24,25)(H,26,27,28)(H,29,30,31)