trisodium 3-acetyloxy-6-sulfo-pyrene-1,8-disulfonate

Systemtic Name: trisodium 3-acetyloxy-6-sulfo-pyrene-1,8-disulfonate Openeye Name: trisodium 3-acetoxy-6-sulfo-pyrene-1,8-disulfonate CAS Name: trisodium 3-acetyloxy-6-sulfopyrene-1,8-disulfonate IUPAC Name: trisodium 3-acetyloxy-6-sulfopyrene-1,8-disulfonate Traditional Name: trisodium 3-acetoxy-6-sulfo-pyrene-1,8-disulfonate Formula: C54H30Na3O33S9-3 MolecularWeight: 1564.35051

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OC1=CC(=C2C=CC3=C4C2=C1C=CC4=C(C=C3S(=O)(=O)[O-])S(=O)(=O)O)S(=O)(=O)[O-].CC(=O)OC1=CC(=C2C=CC3=C4C2=C1C=CC4=C(C=C3S(=O)(=O)[O-])S(=O)(=O)O)S(=O)(=O)[O-].CC(=O)OC1=CC(=C2C=CC3=C4C2=C1C=CC4=C(C=C3S(=O)(=O)[O-])S(=O)(=O)O)S(=O)(=O)[O-].[Na+].[Na+].[Na+]

Isomeric SMILES

CC(=O)OC1=CC(=C2C=CC3=C4C2=C1C=CC4=C(C=C3S(=O)(=O)[O-])S(=O)(=O)O)S(=O)(=O)[O-].CC(=O)OC1=CC(=C2C=CC3=C4C2=C1C=CC4=C(C=C3S(=O)(=O)[O-])S(=O)(=O)O)S(=O)(=O)[O-].CC(=O)OC1=CC(=C2C=CC3=C4C2=C1C=CC4=C(C=C3S(=O)(=O)[O-])S(=O)(=O)O)S(=O)(=O)[O-].[Na+].[Na+].[Na+]

InChI

InChI=1S/3C18H12O11S3.3Na/c3*1-8(19)29-13-6-14(30(20,21)22)10-4-5-12-16(32(26,27)28)7-15(31(23,24)25)11-3-2-9(13)17(10)18(11)12;;;/h3*2-7H,1H3,(H,20,21,22)(H,23,24,25)(H,26,27,28);;;/q;;;3*+1/p-6