2-(3-carboxyphenyl)-5-[[5-(oxidanylamino)-5-oxidanylidene-pentyl]sulfanylmethyl]benzoic acid

Systemtic Name: 2-(3-carboxyphenyl)-5-[[5-(oxidanylamino)-5-oxidanylidene-pentyl]sulfanylmethyl]benzoic acid Openeye Name: 2-(3-carboxyphenyl)-5-[[5-(hydroxyamino)-5-oxo-pentyl]sulfanylmethyl]benzoic acid CAS Name: 2-(3-carboxyphenyl)-5-[[[5-(hydroxyamino)-5-oxopentyl]thio]methyl]benzoic acid IUPAC Name: 2-(3-carboxyphenyl)-5-[[5-(hydroxyamino)-5-oxopentyl]sulfanylmethyl]benzoic acid Traditional Name: 2-(3-carboxyphenyl)-5-[[[5-(hydroxyamino)-5-keto-pentyl]thio]methyl]benzoic acid Formula: C20H21NO6S MolecularWeight: 403.44884

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)C(=O)O)C2=C(C=C(C=C2)CSCCCCC(=O)NO)C(=O)O

Isomeric SMILES

C1=CC(=CC(=C1)C(=O)O)C2=C(C=C(C=C2)CSCCCCC(=O)NO)C(=O)O

InChI

InChI=1S/C20H21NO6S/c22-18(21-27)6-1-2-9-28-12-13-7-8-16(17(10-13)20(25)26)14-4-3-5-15(11-14)19(23)24/h3-5,7-8,10-11,27H,1-2,6,9,12H2,(H,21,22)(H,23,24)(H,25,26)