2-chloranyl-5-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonyl]benzoate

Systemtic Name: 2-chloranyl-5-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonyl]benzoate Openeye Name: 2-chloro-5-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonyl]benzoate CAS Name: 2-chloro-5-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonyl]benzoate IUPAC Name: 2-chloro-5-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonyl]benzoate Traditional Name: 2-chloro-5-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonyl]benzoate Formula: C13H17ClN2O4S MolecularWeight: 332.80308

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)Cl)C(=O)[O-]

Isomeric SMILES

C[NH+]1CCCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)Cl)C(=O)[O-]

InChI

InChI=1S/C13H17ClN2O4S/c1-15-5-2-6-16(8-7-15)21(19,20)10-3-4-12(14)11(9-10)13(17)18/h3-4,9H,2,5-8H2,1H3,(H,17,18)