sodium 2-[2-(benzenecarbonothioylsulfonyl)propanoylamino]ethanesulfonate

Systemtic Name: sodium 2-[2-(benzenecarbonothioylsulfonyl)propanoylamino]ethanesulfonate Openeye Name: sodium 2-[2-(benzenecarbonothioylsulfonyl)propanoylamino]ethanesulfonate CAS Name: sodium 2-[[2-(benzenecarbonothioylsulfonyl)-1-oxopropyl]amino]ethanesulfonate IUPAC Name: sodium 2-[2-(benzenecarbonothioylsulfonyl)propanoylamino]ethanesulfonate Traditional Name: sodium 2-[2-(benzenecarbonothioylsulfonyl)propanoylamino]ethanesulfonate Formula: C12H14NNaO6S3 MolecularWeight: 387.42743

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C12H15NO6S3.Na/c1-9(11(14)13-7-8-21(15,16)17)22(18,19)12(20)10-5-3-2-4-6-10;/h2-6,9H,7-8H2,1H3,(H,13,14)(H,15,16,17);/q;+1/p-1