3-[1-(2-heptylsulfanylphenyl)-2,3-bis(oxidanyl)-3-oxidanylidene-propyl]sulfanylbenzoic acid

Systemtic Name: 3-[1-(2-heptylsulfanylphenyl)-2,3-bis(oxidanyl)-3-oxidanylidene-propyl]sulfanylbenzoic acid Openeye Name: 3-[1-(2-heptylsulfanylphenyl)-2,3-dihydroxy-3-oxo-propyl]sulfanylbenzoic acid CAS Name: 3-[[1-[2-(heptylthio)phenyl]-2,3-dihydroxy-3-oxopropyl]thio]benzoic acid IUPAC Name: 3-[1-(2-heptylsulfanylphenyl)-2,3-dihydroxy-3-oxopropyl]sulfanylbenzoic acid Traditional Name: 3-[[1-[2-(heptylthio)phenyl]-2,3-dihydroxy-3-keto-propyl]thio]benzoic acid Formula: C23H28O5S2 MolecularWeight: 448.59542

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCSC1=CC=CC=C1C(C(C(=O)O)O)SC2=CC=CC(=C2)C(=O)O

Isomeric SMILES

CCCCCCCSC1=CC=CC=C1C(C(C(=O)O)O)SC2=CC=CC(=C2)C(=O)O

InChI

InChI=1S/C23H28O5S2/c1-2-3-4-5-8-14-29-19-13-7-6-12-18(19)21(20(24)23(27)28)30-17-11-9-10-16(15-17)22(25)26/h6-7,9-13,15,20-21,24H,2-5,8,14H2,1H3,(H,25,26)(H,27,28)