sodium [4-[(2S)-2-acetamido-3-oxidanyl-3-oxidanylidene-propyl]-3-methoxy-phenyl]methanesulfonate

Systemtic Name: sodium [4-[(2S)-2-acetamido-3-oxidanyl-3-oxidanylidene-propyl]-3-methoxy-phenyl]methanesulfonate Openeye Name: sodium [4-[(2S)-2-acetamido-3-hydroxy-3-oxo-propyl]-3-methoxy-phenyl]methanesulfonate CAS Name: sodium [4-[(2S)-2-acetamido-3-hydroxy-3-oxopropyl]-3-methoxyphenyl]methanesulfonate IUPAC Name: sodium [4-[(2S)-2-acetamido-3-hydroxy-3-oxopropyl]-3-methoxyphenyl]methanesulfonate Traditional Name: sodium [4-[(2S)-2-acetamido-3-hydroxy-3-keto-propyl]-3-methoxy-phenyl]methanesulfonate Formula: C13H16NNaO7S MolecularWeight: 353.32341

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC(CC1=C(C=C(C=C1)CS(=O)(=O)[O-])OC)C(=O)O.[Na+]

Isomeric SMILES

CC(=O)N[C@@H](CC1=C(C=C(C=C1)CS(=O)(=O)[O-])OC)C(=O)O.[Na+]

InChI

InChI=1S/C13H17NO7S.Na/c1-8(15)14-11(13(16)17)6-10-4-3-9(5-12(10)21-2)7-22(18,19)20;/h3-5,11H,6-7H2,1-2H3,(H,14,15)(H,16,17)(H,18,19,20);/q;+1/p-1/t11-;/m0./s1