2-[2-(benzenecarbonothioylsulfonyl)propanoylamino]ethanesulfonic acid

Systemtic Name: 2-[2-(benzenecarbonothioylsulfonyl)propanoylamino]ethanesulfonic acid Openeye Name: 2-[2-(benzenecarbonothioylsulfonyl)propanoylamino]ethanesulfonic acid CAS Name: 2-[[2-(benzenecarbonothioylsulfonyl)-1-oxopropyl]amino]ethanesulfonic acid IUPAC Name: 2-[2-(benzenecarbonothioylsulfonyl)propanoylamino]ethanesulfonic acid Traditional Name: 2-[2-(benzenecarbonothioylsulfonyl)propanoylamino]ethanesulfonic acid Formula: C12H15NO6S3 MolecularWeight: 365.4456

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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

Isomeric SMILES

CC(C(=O)NCCS(=O)(=O)O)S(=O)(=O)C(=S)C1=CC=CC=C1

InChI

InChI=1S/C12H15NO6S3/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)