5-[2-azanyl-5-[3,3-bis(bromanyl)propanoylamino]phenyl]sulfonyl-2-methyl-benzenesulfonic acid

Systemtic Name: 5-[2-azanyl-5-[3,3-bis(bromanyl)propanoylamino]phenyl]sulfonyl-2-methyl-benzenesulfonic acid Openeye Name: 5-[2-amino-5-(3,3-dibromopropanoylamino)phenyl]sulfonyl-2-methyl-benzenesulfonic acid CAS Name: 5-[2-amino-5-[(3,3-dibromo-1-oxopropyl)amino]phenyl]sulfonyl-2-methylbenzenesulfonic acid IUPAC Name: 5-[2-amino-5-(3,3-dibromopropanoylamino)phenyl]sulfonyl-2-methylbenzenesulfonic acid Traditional Name: 5-[2-amino-5-(3,3-dibromopropanoylamino)phenyl]sulfonyl-2-methyl-besylic acid Formula: C16H16Br2N2O6S2 MolecularWeight: 556.24604

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)S(=O)(=O)C2=C(C=CC(=C2)NC(=O)CC(Br)Br)N)S(=O)(=O)O

Isomeric SMILES

CC1=C(C=C(C=C1)S(=O)(=O)C2=C(C=CC(=C2)NC(=O)CC(Br)Br)N)S(=O)(=O)O

InChI

InChI=1S/C16H16Br2N2O6S2/c1-9-2-4-11(7-13(9)28(24,25)26)27(22,23)14-6-10(3-5-12(14)19)20-16(21)8-15(17)18/h2-7,15H,8,19H2,1H3,(H,20,21)(H,24,25,26)