3-[4-[3-(4-methoxy-3-oxidanyl-phenyl)propanoyl]-3-oxidanyl-5-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid

Systemtic Name: 3-[4-[3-(4-methoxy-3-oxidanyl-phenyl)propanoyl]-3-oxidanyl-5-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid Openeye Name: 3-[3-hydroxy-4-[3-(3-hydroxy-4-methoxy-phenyl)propanoyl]-5-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid CAS Name: 3-[3-hydroxy-4-[3-(3-hydroxy-4-methoxyphenyl)-1-oxopropyl]-5-(3-sulfopropoxy)phenoxy]-1-propanesulfonic acid IUPAC Name: 3-[3-hydroxy-4-[3-(3-hydroxy-4-methoxyphenyl)propanoyl]-5-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid Traditional Name: 3-[3-hydroxy-4-[3-(3-hydroxy-4-methoxy-phenyl)propanoyl]-5-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid Formula: C22H28O12S2 MolecularWeight: 548.58052

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)CCC(=O)C2=C(C=C(C=C2OCCCS(=O)(=O)O)OCCCS(=O)(=O)O)O)O

Isomeric SMILES

COC1=C(C=C(C=C1)CCC(=O)C2=C(C=C(C=C2OCCCS(=O)(=O)O)OCCCS(=O)(=O)O)O)O

InChI

InChI=1S/C22H28O12S2/c1-32-20-7-5-15(12-18(20)24)4-6-17(23)22-19(25)13-16(33-8-2-10-35(26,27)28)14-21(22)34-9-3-11-36(29,30)31/h5,7,12-14,24-25H,2-4,6,8-11H2,1H3,(H,26,27,28)(H,29,30,31)