2-methyl-5-(4-propanoyloxy-3-sulfo-phenyl)benzenesulfonic acid

Systemtic Name: 2-methyl-5-(4-propanoyloxy-3-sulfo-phenyl)benzenesulfonic acid Openeye Name: 2-methyl-5-(4-propanoyloxy-3-sulfo-phenyl)benzenesulfonic acid CAS Name: 2-methyl-5-[4-(1-oxopropoxy)-3-sulfophenyl]benzenesulfonic acid IUPAC Name: 2-methyl-5-(4-propanoyloxy-3-sulfophenyl)benzenesulfonic acid Traditional Name: 2-methyl-5-(4-propionyloxy-3-sulfo-phenyl)besylic acid Formula: C16H16O8S2 MolecularWeight: 400.42344

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)OC1=C(C=C(C=C1)C2=CC(=C(C=C2)C)S(=O)(=O)O)S(=O)(=O)O

Isomeric SMILES

CCC(=O)OC1=C(C=C(C=C1)C2=CC(=C(C=C2)C)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C16H16O8S2/c1-3-16(17)24-13-7-6-12(9-15(13)26(21,22)23)11-5-4-10(2)14(8-11)25(18,19)20/h4-9H,3H2,1-2H3,(H,18,19,20)(H,21,22,23)