calcium 2-[[4-(hydroxymethylcarbamoylsulfamoyl)phenyl]carbamoyl]benzoate

Systemtic Name: calcium 2-[[4-(hydroxymethylcarbamoylsulfamoyl)phenyl]carbamoyl]benzoate Openeye Name: calcium 2-[[4-(hydroxymethylcarbamoylsulfamoyl)phenyl]carbamoyl]benzoate CAS Name: calcium 2-[[4-[[(hydroxymethylamino)-oxomethyl]sulfamoyl]anilino]-oxomethyl]benzoate IUPAC Name: calcium 2-[[4-(hydroxymethylcarbamoylsulfamoyl)phenyl]carbamoyl]benzoate Traditional Name: calcium 2-[[4-(methylolcarbamoylsulfamoyl)phenyl]carbamoyl]benzoate Formula: C32H28CaN6O14S2 MolecularWeight: 824.80452

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)NC(=O)NCO)C(=O)[O-].C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)NC(=O)NCO)C(=O)[O-].[Ca+2]

Isomeric SMILES

C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)NC(=O)NCO)C(=O)[O-].C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)NC(=O)NCO)C(=O)[O-].[Ca+2]

InChI

InChI=1S/2C16H15N3O7S.Ca/c2*20-9-17-16(24)19-27(25,26)11-7-5-10(6-8-11)18-14(21)12-3-1-2-4-13(12)15(22)23;/h2*1-8,20H,9H2,(H,18,21)(H,22,23)(H2,17,19,24);/q;;+2/p-2