sodium 2-[[2-[(4-nitrophenyl)methyl]-3-sulfanyl-propanoyl]amino]ethanesulfonate

Systemtic Name: sodium 2-[[2-[(4-nitrophenyl)methyl]-3-sulfanyl-propanoyl]amino]ethanesulfonate Openeye Name: sodium 2-[[2-[(4-nitrophenyl)methyl]-3-sulfanyl-propanoyl]amino]ethanesulfonate CAS Name: sodium 2-[[2-(mercaptomethyl)-3-(4-nitrophenyl)-1-oxopropyl]amino]ethanesulfonate IUPAC Name: sodium 2-[[2-[(4-nitrophenyl)methyl]-3-sulfanylpropanoyl]amino]ethanesulfonate Traditional Name: sodium 2-[[2-(mercaptomethyl)-3-(4-nitrophenyl)propanoyl]amino]ethanesulfonate Formula: C12H15N2NaO6S2 MolecularWeight: 370.37707

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CC(CS)C(=O)NCCS(=O)(=O)[O-])[N+](=O)[O-].[Na+]

Isomeric SMILES

C1=CC(=CC=C1CC(CS)C(=O)NCCS(=O)(=O)[O-])[N+](=O)[O-].[Na+]

InChI

InChI=1S/C12H16N2O6S2.Na/c15-12(13-5-6-22(18,19)20)10(8-21)7-9-1-3-11(4-2-9)14(16)17;/h1-4,10,21H,5-8H2,(H,13,15)(H,18,19,20);/q;+1/p-1