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

Systemtic Name: 8-ethanoylpyrene-1,3,6-trisulfonic acid Openeye Name: 8-acetylpyrene-1,3,6-trisulfonic acid CAS Name: 8-acetylpyrene-1,3,6-trisulfonic acid IUPAC Name: 8-acetylpyrene-1,3,6-trisulfonic acid Traditional Name: 8-acetylpyrene-1,3,6-trisulfonic acid Formula: C18H12O10S3 MolecularWeight: 484.47688

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C1=CC(=C2C=CC3=C(C=C(C4=C3C2=C1C=C4)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O

Isomeric SMILES

CC(=O)C1=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/C18H12O10S3/c1-8(19)13-6-14(29(20,21)22)10-4-5-12-16(31(26,27)28)7-15(30(23,24)25)11-3-2-9(13)17(10)18(11)12/h2-7H,1H3,(H,20,21,22)(H,23,24,25)(H,26,27,28)