3-[(3-methylphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonyl-benzoic acid

Systemtic Name: 3-[(3-methylphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonyl-benzoic acid Openeye Name: 3-(m-tolylmethylsulfanyl)-5-pyrrolidin-1-ylsulfonyl-benzoic acid CAS Name: 3-[(3-methylphenyl)methylthio]-5-(1-pyrrolidinylsulfonyl)benzoic acid IUPAC Name: 3-[(3-methylphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzoic acid Traditional Name: 3-[(3-methylbenzyl)thio]-5-pyrrolidinosulfonyl-benzoic acid Formula: C19H21NO4S2 MolecularWeight: 391.50434

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)CSC2=CC(=CC(=C2)C(=O)O)S(=O)(=O)N3CCCC3

Isomeric SMILES

CC1=CC(=CC=C1)CSC2=CC(=CC(=C2)C(=O)O)S(=O)(=O)N3CCCC3

InChI

InChI=1S/C19H21NO4S2/c1-14-5-4-6-15(9-14)13-25-17-10-16(19(21)22)11-18(12-17)26(23,24)20-7-2-3-8-20/h4-6,9-12H,2-3,7-8,13H2,1H3,(H,21,22)