2-ethoxy-5-(pyridin-1-ium-2-ylcarbonylamino)benzenesulfonyl chloride; hydrogen sulfate

Systemtic Name: 2-ethoxy-5-(pyridin-1-ium-2-ylcarbonylamino)benzenesulfonyl chloride; hydrogen sulfate Openeye Name: 2-ethoxy-5-(pyridin-1-ium-2-carbonylamino)benzenesulfonyl chloride; hydrogen sulfate CAS Name: 2-ethoxy-5-[[oxo(2-pyridin-1-iumyl)methyl]amino]benzenesulfonyl chloride; hydrogen sulfate IUPAC Name: 2-ethoxy-5-(pyridin-1-ium-2-carbonylamino)benzenesulfonyl chloride; hydrogen sulfate Traditional Name: 2-ethoxy-5-(pyridin-1-ium-2-carbonylamino)benzenesulfonyl chloride bisulfate Formula: C14H15ClN2O8S2 MolecularWeight: 438.8605

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C(C=C1)NC(=O)C2=CC=CC=[NH+]2)S(=O)(=O)Cl.OS(=O)(=O)[O-]

Isomeric SMILES

CCOC1=C(C=C(C=C1)NC(=O)C2=CC=CC=[NH+]2)S(=O)(=O)Cl.OS(=O)(=O)[O-]

InChI

InChI=1S/C14H13ClN2O4S.H2O4S/c1-2-21-12-7-6-10(9-13(12)22(15,19)20)17-14(18)11-5-3-4-8-16-11;1-5(2,3)4/h3-9H,2H2,1H3,(H,17,18);(H2,1,2,3,4)