benzene; tris[[2,3-bis(oxidanyl)-5-sulfo-phenyl]carbonyl]-methyl-azanium

Systemtic Name: benzene; tris[[2,3-bis(oxidanyl)-5-sulfo-phenyl]carbonyl]-methyl-azanium Openeye Name: benzene; tris(2,3-dihydroxy-5-sulfo-benzoyl)-methyl-ammonium CAS Name: benzene; tris[(2,3-dihydroxy-5-sulfophenyl)-oxomethyl]-methylammonium IUPAC Name: benzene; tris(2,3-dihydroxy-5-sulfobenzoyl)-methylazanium Traditional Name: benzene; tris(2,3-dihydroxy-5-sulfo-benzoyl)-methyl-ammonium Formula: C28H24NO18S3+ MolecularWeight: 758.68106

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Descriptors Computed from Structure

Canonical SMILES:

C[N+](C(=O)C1=CC(=CC(=C1O)O)S(=O)(=O)O)(C(=O)C2=CC(=CC(=C2O)O)S(=O)(=O)O)C(=O)C3=CC(=CC(=C3O)O)S(=O)(=O)O.C1=CC=CC=C1

Isomeric SMILES

C[N+](C(=O)C1=CC(=CC(=C1O)O)S(=O)(=O)O)(C(=O)C2=CC(=CC(=C2O)O)S(=O)(=O)O)C(=O)C3=CC(=CC(=C3O)O)S(=O)(=O)O.C1=CC=CC=C1

InChI

InChI=1S/C22H17NO18S3.C6H6/c1-23(20(30)11-2-8(42(33,34)35)5-14(24)17(11)27,21(31)12-3-9(43(36,37)38)6-15(25)18(12)28)22(32)13-4-10(44(39,40)41)7-16(26)19(13)29;1-2-4-6-5-3-1/h2-7H,1H3,(H8-,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41);1-6H/p+1