8-dodecanoyloxypyrene-1,3,6-trisulfonic acid

Systemtic Name: 8-dodecanoyloxypyrene-1,3,6-trisulfonic acid Openeye Name: 8-dodecanoyloxypyrene-1,3,6-trisulfonic acid CAS Name: 8-(1-oxododecoxy)pyrene-1,3,6-trisulfonic acid IUPAC Name: 8-dodecanoyloxypyrene-1,3,6-trisulfonic acid Traditional Name: 8-lauroyloxypyrene-1,3,6-trisulfonic acid Formula: C28H32O11S3 MolecularWeight: 640.74208

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCC(=O)OC1=CC(=C2C=CC3=C(C=C(C4=C3C2=C1C=C4)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O

Isomeric SMILES

CCCCCCCCCCCC(=O)OC1=CC(=C2C=CC3=C(C=C(C4=C3C2=C1C=C4)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C28H32O11S3/c1-2-3-4-5-6-7-8-9-10-11-26(29)39-22-16-23(40(30,31)32)19-14-15-21-25(42(36,37)38)17-24(41(33,34)35)20-13-12-18(22)27(19)28(20)21/h12-17H,2-11H2,1H3,(H,30,31,32)(H,33,34,35)(H,36,37,38)