trisodium 4-[(Z)-4-oxidanylidene-4-(4-sulfonatophenyl)but-2-enoyl]benzene-1,3-disulfonate

Systemtic Name: trisodium 4-[(Z)-4-oxidanylidene-4-(4-sulfonatophenyl)but-2-enoyl]benzene-1,3-disulfonate Openeye Name: trisodium 4-[(Z)-4-oxo-4-(4-sulfonatophenyl)but-2-enoyl]benzene-1,3-disulfonate CAS Name: trisodium 4-[(Z)-1,4-dioxo-4-(4-sulfonatophenyl)but-2-enyl]benzene-1,3-disulfonate IUPAC Name: trisodium 4-[(Z)-4-oxo-4-(4-sulfonatophenyl)but-2-enoyl]benzene-1,3-disulfonate Traditional Name: trisodium 4-[(Z)-4-keto-4-(4-sulfonatophenyl)but-2-enoyl]benzene-1,3-disulfonate Formula: C16H9Na3O11S3 MolecularWeight: 542.40037

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C(=O)C=CC(=O)C2=C(C=C(C=C2)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]

Isomeric SMILES

C1=CC(=CC=C1C(=O)/C=C\C(=O)C2=C(C=C(C=C2)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]

InChI

InChI=1S/C16H12O11S3.3Na/c17-14(10-1-3-11(4-2-10)28(19,20)21)7-8-15(18)13-6-5-12(29(22,23)24)9-16(13)30(25,26)27;;;/h1-9H,(H,19,20,21)(H,22,23,24)(H,25,26,27);;;/q;3*+1/p-3/b8-7-;;;