4-[4-[[2-(3-methylsulfinyl-4-oxidanyl-phenyl)-2-oxidanyl-ethyl]amino]butoxymethyl]benzoic acid

Systemtic Name: 4-[4-[[2-(3-methylsulfinyl-4-oxidanyl-phenyl)-2-oxidanyl-ethyl]amino]butoxymethyl]benzoic acid Openeye Name: 4-[4-[[2-hydroxy-2-(4-hydroxy-3-methylsulfinyl-phenyl)ethyl]amino]butoxymethyl]benzoic acid CAS Name: 4-[4-[[2-hydroxy-2-(4-hydroxy-3-methylsulfinylphenyl)ethyl]amino]butoxymethyl]benzoic acid IUPAC Name: 4-[4-[[2-hydroxy-2-(4-hydroxy-3-methylsulfinylphenyl)ethyl]amino]butoxymethyl]benzoic acid Traditional Name: 4-[4-[[2-hydroxy-2-(4-hydroxy-3-methylsulfinyl-phenyl)ethyl]amino]butoxymethyl]benzoic acid Formula: C21H27NO6S MolecularWeight: 421.50718

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)C1=C(C=CC(=C1)C(CNCCCCOCC2=CC=C(C=C2)C(=O)O)O)O

Isomeric SMILES

CS(=O)C1=C(C=CC(=C1)C(CNCCCCOCC2=CC=C(C=C2)C(=O)O)O)O

InChI

InChI=1S/C21H27NO6S/c1-29(27)20-12-17(8-9-18(20)23)19(24)13-22-10-2-3-11-28-14-15-4-6-16(7-5-15)21(25)26/h4-9,12,19,22-24H,2-3,10-11,13-14H2,1H3,(H,25,26)