3-[(4-ethanoylsulfanylpyrrolidin-2-yl)methoxy-naphthalen-2-ylsulfonyl-methyl]benzoic acid

Systemtic Name: 3-[(4-ethanoylsulfanylpyrrolidin-2-yl)methoxy-naphthalen-2-ylsulfonyl-methyl]benzoic acid Openeye Name: 3-[(4-acetylsulfanylpyrrolidin-2-yl)methoxy-(2-naphthylsulfonyl)methyl]benzoic acid CAS Name: 3-[[4-(acetylthio)-2-pyrrolidinyl]methoxy-(2-naphthalenylsulfonyl)methyl]benzoic acid IUPAC Name: 3-[(4-acetylsulfanylpyrrolidin-2-yl)methoxy-naphthalen-2-ylsulfonylmethyl]benzoic acid Traditional Name: 3-[[4-(acetylthio)pyrrolidin-2-yl]methoxy-(2-naphthylsulfonyl)methyl]benzoic acid Formula: C25H25NO6S2 MolecularWeight: 499.5991

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)SC1CC(NC1)COC(C2=CC=CC(=C2)C(=O)O)S(=O)(=O)C3=CC4=CC=CC=C4C=C3

Isomeric SMILES

CC(=O)SC1CC(NC1)COC(C2=CC=CC(=C2)C(=O)O)S(=O)(=O)C3=CC4=CC=CC=C4C=C3

InChI

InChI=1S/C25H25NO6S2/c1-16(27)33-22-13-21(26-14-22)15-32-25(20-8-4-7-19(11-20)24(28)29)34(30,31)23-10-9-17-5-2-3-6-18(17)12-23/h2-12,21-22,25-26H,13-15H2,1H3,(H,28,29)