3-[(3-methoxycarbonyl-4-sulfanyl-pyrrolidin-2-yl)methoxy-methylsulfonyl-methyl]benzoic acid

Systemtic Name: 3-[(3-methoxycarbonyl-4-sulfanyl-pyrrolidin-2-yl)methoxy-methylsulfonyl-methyl]benzoic acid Openeye Name: 3-[(3-methoxycarbonyl-4-sulfanyl-pyrrolidin-2-yl)methoxy-methylsulfonyl-methyl]benzoic acid CAS Name: 3-[(4-mercapto-3-methoxycarbonyl-2-pyrrolidinyl)methoxy-methylsulfonylmethyl]benzoic acid IUPAC Name: 3-[(3-methoxycarbonyl-4-sulfanylpyrrolidin-2-yl)methoxy-methylsulfonylmethyl]benzoic acid Traditional Name: 3-[(3-carbomethoxy-4-mercapto-pyrrolidin-2-yl)methoxy-mesyl-methyl]benzoic acid Formula: C16H21NO7S2 MolecularWeight: 403.47044

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1C(CNC1COC(C2=CC=CC(=C2)C(=O)O)S(=O)(=O)C)S

Isomeric SMILES

COC(=O)C1C(CNC1COC(C2=CC=CC(=C2)C(=O)O)S(=O)(=O)C)S

InChI

InChI=1S/C16H21NO7S2/c1-23-15(20)13-11(17-7-12(13)25)8-24-16(26(2,21)22)10-5-3-4-9(6-10)14(18)19/h3-6,11-13,16-17,25H,7-8H2,1-2H3,(H,18,19)