disodium 2-ethanoyl-5-(4-propanoyloxy-3-sulfonato-phenyl)benzenesulfonate

Systemtic Name: disodium 2-ethanoyl-5-(4-propanoyloxy-3-sulfonato-phenyl)benzenesulfonate Openeye Name: disodium 2-acetyl-5-(4-propanoyloxy-3-sulfonato-phenyl)benzenesulfonate CAS Name: disodium 2-acetyl-5-[4-(1-oxopropoxy)-3-sulfonatophenyl]benzenesulfonate IUPAC Name: disodium 2-acetyl-5-(4-propanoyloxy-3-sulfonatophenyl)benzenesulfonate Traditional Name: disodium 2-acetyl-5-(4-propionyloxy-3-sulfonato-phenyl)besylate Formula: C17H14Na2O9S2 MolecularWeight: 472.3972

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)OC1=C(C=C(C=C1)C2=CC(=C(C=C2)C(=O)C)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]

Isomeric SMILES

CCC(=O)OC1=C(C=C(C=C1)C2=CC(=C(C=C2)C(=O)C)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]

InChI

InChI=1S/C17H16O9S2.2Na/c1-3-17(19)26-14-7-5-12(9-16(14)28(23,24)25)11-4-6-13(10(2)18)15(8-11)27(20,21)22;;/h4-9H,3H2,1-2H3,(H,20,21,22)(H,23,24,25);;/q;2*+1/p-2