3-[2-(3-heptylthiophen-2-yl)-2,3-bis(oxidanyl)-3-oxidanylidene-propyl]sulfanylbenzoic acid

Systemtic Name: 3-[2-(3-heptylthiophen-2-yl)-2,3-bis(oxidanyl)-3-oxidanylidene-propyl]sulfanylbenzoic acid Openeye Name: 3-[2-(3-heptyl-2-thienyl)-2,3-dihydroxy-3-oxo-propyl]sulfanylbenzoic acid CAS Name: 3-[[2-(3-heptyl-2-thiophenyl)-2,3-dihydroxy-3-oxopropyl]thio]benzoic acid IUPAC Name: 3-[2-(3-heptylthiophen-2-yl)-2,3-dihydroxy-3-oxopropyl]sulfanylbenzoic acid Traditional Name: 3-[[2-(3-heptyl-2-thienyl)-2,3-dihydroxy-3-keto-propyl]thio]benzoic acid Formula: C21H26O5S2 MolecularWeight: 422.55814

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC1=C(SC=C1)C(CSC2=CC=CC(=C2)C(=O)O)(C(=O)O)O

Isomeric SMILES

CCCCCCCC1=C(SC=C1)C(CSC2=CC=CC(=C2)C(=O)O)(C(=O)O)O

InChI

InChI=1S/C21H26O5S2/c1-2-3-4-5-6-8-15-11-12-27-18(15)21(26,20(24)25)14-28-17-10-7-9-16(13-17)19(22)23/h7,9-13,26H,2-6,8,14H2,1H3,(H,22,23)(H,24,25)