5-(4-butanoyl-3-sulfo-phenyl)-2-ethanoyl-benzenesulfonic acid

Systemtic Name: 5-(4-butanoyl-3-sulfo-phenyl)-2-ethanoyl-benzenesulfonic acid Openeye Name: 2-acetyl-5-(4-butanoyl-3-sulfo-phenyl)benzenesulfonic acid CAS Name: 2-acetyl-5-[4-(1-oxobutyl)-3-sulfophenyl]benzenesulfonic acid IUPAC Name: 2-acetyl-5-(4-butanoyl-3-sulfophenyl)benzenesulfonic acid Traditional Name: 2-acetyl-5-(4-butyryl-3-sulfo-phenyl)besylic acid Formula: C18H18O8S2 MolecularWeight: 426.46072

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)C1=C(C=C(C=C1)C2=CC(=C(C=C2)C(=O)C)S(=O)(=O)O)S(=O)(=O)O

Isomeric SMILES

CCCC(=O)C1=C(C=C(C=C1)C2=CC(=C(C=C2)C(=O)C)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C18H18O8S2/c1-3-4-16(20)15-8-6-13(10-18(15)28(24,25)26)12-5-7-14(11(2)19)17(9-12)27(21,22)23/h5-10H,3-4H2,1-2H3,(H,21,22,23)(H,24,25,26)