sodium 3-[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]benzenesulfonate

Systemtic Name: sodium 3-[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]benzenesulfonate Openeye Name: sodium 3-[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]benzenesulfonate CAS Name: sodium 3-[[2-(mercaptomethyl)-4-methyl-1-oxopentyl]amino]benzenesulfonate IUPAC Name: sodium 3-[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]benzenesulfonate Traditional Name: sodium 3-[[2-(mercaptomethyl)-4-methyl-pentanoyl]amino]besylate Formula: C13H18NNaO4S2 MolecularWeight: 339.40609

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(CS)C(=O)NC1=CC(=CC=C1)S(=O)(=O)[O-].[Na+]

Isomeric SMILES

CC(C)CC(CS)C(=O)NC1=CC(=CC=C1)S(=O)(=O)[O-].[Na+]

InChI

InChI=1S/C13H19NO4S2.Na/c1-9(2)6-10(8-19)13(15)14-11-4-3-5-12(7-11)20(16,17)18;/h3-5,7,9-10,19H,6,8H2,1-2H3,(H,14,15)(H,16,17,18);/q;+1/p-1