[2,6-bis(bromanyl)-4-carbamimidoyl-phenyl] 1,3-benzodioxole-5-carboxylate; methanesulfonic acid

Systemtic Name: [2,6-bis(bromanyl)-4-carbamimidoyl-phenyl] 1,3-benzodioxole-5-carboxylate; methanesulfonic acid Openeye Name: (2,6-dibromo-4-carbamimidoyl-phenyl) 1,3-benzodioxole-5-carboxylate; methanesulfonic acid CAS Name: 1,3-benzodioxole-5-carboxylic acid (2,6-dibromo-4-carbamimidoylphenyl) ester; methanesulfonic acid IUPAC Name: (2,6-dibromo-4-carbamimidoylphenyl) 1,3-benzodioxole-5-carboxylate; methanesulfonic acid Traditional Name: mesylic acid; piperonylic acid (4-amidino-2,6-dibromo-phenyl) ester Formula: C16H14Br2N2O7S MolecularWeight: 538.16456

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)O.C1OC2=C(O1)C=C(C=C2)C(=O)OC3=C(C=C(C=C3Br)C(=N)N)Br

Isomeric SMILES

CS(=O)(=O)O.C1OC2=C(O1)C=C(C=C2)C(=O)OC3=C(C=C(C=C3Br)C(=N)N)Br

InChI

InChI=1S/C15H10Br2N2O4.CH4O3S/c16-9-3-8(14(18)19)4-10(17)13(9)23-15(20)7-1-2-11-12(5-7)22-6-21-11;1-5(2,3)4/h1-5H,6H2,(H3,18,19);1H3,(H,2,3,4)