3-chloranyl-4-(pyridin-1-ium-3-ylcarbamoylamino)benzenesulfonyl chloride; hydrogen sulfate

Systemtic Name: 3-chloranyl-4-(pyridin-1-ium-3-ylcarbamoylamino)benzenesulfonyl chloride; hydrogen sulfate Openeye Name: 3-chloro-4-(pyridin-1-ium-3-ylcarbamoylamino)benzenesulfonyl chloride; hydrogen sulfate CAS Name: 3-chloro-4-[[oxo-(3-pyridin-1-iumylamino)methyl]amino]benzenesulfonyl chloride; hydrogen sulfate IUPAC Name: 3-chloro-4-(pyridin-1-ium-3-ylcarbamoylamino)benzenesulfonyl chloride; hydrogen sulfate Traditional Name: 3-chloro-4-(pyridin-1-ium-3-ylcarbamoylamino)benzenesulfonyl chloride bisulfate Formula: C12H11Cl2N3O7S2 MolecularWeight: 444.26764

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C[NH+]=C1)NC(=O)NC2=C(C=C(C=C2)S(=O)(=O)Cl)Cl.OS(=O)(=O)[O-]

Isomeric SMILES

C1=CC(=C[NH+]=C1)NC(=O)NC2=C(C=C(C=C2)S(=O)(=O)Cl)Cl.OS(=O)(=O)[O-]

InChI

InChI=1S/C12H9Cl2N3O3S.H2O4S/c13-10-6-9(21(14,19)20)3-4-11(10)17-12(18)16-8-2-1-5-15-7-8;1-5(2,3)4/h1-7H,(H2,16,17,18);(H2,1,2,3,4)