aluminum 5,8-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracene-2-sulfonate

Systemtic Name: aluminum 5,8-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracene-2-sulfonate Openeye Name: aluminum 5,8-dihydroxy-9,10-dioxo-anthracene-2-sulfonate CAS Name: aluminum 5,8-dihydroxy-9,10-dioxo-2-anthracenesulfonate IUPAC Name: aluminum 5,8-dihydroxy-9,10-dioxoanthracene-2-sulfonate Traditional Name: aluminum 5,8-dihydroxy-9,10-diketo-anthracene-2-sulfonate Formula: C42H21AlO21S3 MolecularWeight: 984.780078

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC2=C(C=C1S(=O)(=O)[O-])C(=O)C3=C(C=CC(=C3C2=O)O)O.C1=CC2=C(C=C1S(=O)(=O)[O-])C(=O)C3=C(C=CC(=C3C2=O)O)O.C1=CC2=C(C=C1S(=O)(=O)[O-])C(=O)C3=C(C=CC(=C3C2=O)O)O.[Al+3]

Isomeric SMILES

C1=CC2=C(C=C1S(=O)(=O)[O-])C(=O)C3=C(C=CC(=C3C2=O)O)O.C1=CC2=C(C=C1S(=O)(=O)[O-])C(=O)C3=C(C=CC(=C3C2=O)O)O.C1=CC2=C(C=C1S(=O)(=O)[O-])C(=O)C3=C(C=CC(=C3C2=O)O)O.[Al+3]

InChI

InChI=1S/3C14H8O7S.Al/c3*15-9-3-4-10(16)12-11(9)13(17)7-2-1-6(22(19,20)21)5-8(7)14(12)18;/h3*1-5,15-16H,(H,19,20,21);/q;;;+3/p-3