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

Systemtic Name: sodium 5-(3-bromanylpropanoylamino)-2,4-dimethyl-benzenesulfonate Openeye Name: sodium 5-(3-bromopropanoylamino)-2,4-dimethyl-benzenesulfonate CAS Name: sodium 5-[(3-bromo-1-oxopropyl)amino]-2,4-dimethylbenzenesulfonate IUPAC Name: sodium 5-(3-bromopropanoylamino)-2,4-dimethylbenzenesulfonate Traditional Name: sodium 5-(3-bromopropanoylamino)-2,4-dimethyl-besylate Formula: C11H13BrNNaO4S MolecularWeight: 358.18399

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C11H14BrNO4S.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