sodium 5-(3-iodanylpropanoylamino)-2,4-dimethyl-benzenesulfonate

Systemtic Name: sodium 5-(3-iodanylpropanoylamino)-2,4-dimethyl-benzenesulfonate Openeye Name: sodium 5-(3-iodopropanoylamino)-2,4-dimethyl-benzenesulfonate CAS Name: sodium 5-[(3-iodo-1-oxopropyl)amino]-2,4-dimethylbenzenesulfonate IUPAC Name: sodium 5-(3-iodopropanoylamino)-2,4-dimethylbenzenesulfonate Traditional Name: sodium 5-(3-iodopropanoylamino)-2,4-dimethyl-besylate Formula: C11H13INNaO4S MolecularWeight: 405.18446

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1NC(=O)CCI)S(=O)(=O)[O-])C.[Na+]

Isomeric SMILES

CC1=CC(=C(C=C1NC(=O)CCI)S(=O)(=O)[O-])C.[Na+]

InChI

InChI=1S/C11H14INO4S.Na/c1-7-5-8(2)10(18(15,16)17)6-9(7)13-11(14)3-4-12;/h5-6H,3-4H2,1-2H3,(H,13,14)(H,15,16,17);/q;+1/p-1