3-[3-(2-carboxyethyl)-4-(4-phenylsulfanylbutoxy)phenyl]carbonylbenzoic acid

Systemtic Name: 3-[3-(2-carboxyethyl)-4-(4-phenylsulfanylbutoxy)phenyl]carbonylbenzoic acid Openeye Name: 3-[3-(2-carboxyethyl)-4-(4-phenylsulfanylbutoxy)benzoyl]benzoic acid CAS Name: 3-[[3-(2-carboxyethyl)-4-[4-(phenylthio)butoxy]phenyl]-oxomethyl]benzoic acid IUPAC Name: 3-[3-(2-carboxyethyl)-4-(4-phenylsulfanylbutoxy)benzoyl]benzoic acid Traditional Name: 3-[3-(2-carboxyethyl)-4-[4-(phenylthio)butoxy]benzoyl]benzoic acid Formula: C27H26O6S MolecularWeight: 478.55674

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)SCCCCOC2=C(C=C(C=C2)C(=O)C3=CC(=CC=C3)C(=O)O)CCC(=O)O

Isomeric SMILES

C1=CC=C(C=C1)SCCCCOC2=C(C=C(C=C2)C(=O)C3=CC(=CC=C3)C(=O)O)CCC(=O)O

InChI

InChI=1S/C27H26O6S/c28-25(29)14-12-19-17-21(26(30)20-7-6-8-22(18-20)27(31)32)11-13-24(19)33-15-4-5-16-34-23-9-2-1-3-10-23/h1-3,6-11,13,17-18H,4-5,12,14-16H2,(H,28,29)(H,31,32)