sodium [2-(acetyloxymethyl)-3-[(4-methylphenyl)sulfonylamino]-2-oxidanyl-propyl] sulfate

Systemtic Name: sodium [2-(acetyloxymethyl)-3-[(4-methylphenyl)sulfonylamino]-2-oxidanyl-propyl] sulfate Openeye Name: sodium [2-(acetoxymethyl)-2-hydroxy-3-(p-tolylsulfonylamino)propyl] sulfate CAS Name: sodium [2-(acetyloxymethyl)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]propyl] sulfate IUPAC Name: sodium [2-(acetyloxymethyl)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]propyl] sulfate Traditional Name: sodium [2-(acetoxymethyl)-2-hydroxy-3-(tosylamino)propyl] sulfate Formula: C13H18NNaO9S2 MolecularWeight: 419.40309

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)NCC(COC(=O)C)(COS(=O)(=O)[O-])O.[Na+]

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)NCC(COC(=O)C)(COS(=O)(=O)[O-])O.[Na+]

InChI

InChI=1S/C13H19NO9S2.Na/c1-10-3-5-12(6-4-10)24(17,18)14-7-13(16,8-22-11(2)15)9-23-25(19,20)21;/h3-6,14,16H,7-9H2,1-2H3,(H,19,20,21);/q;+1/p-1