aluminum 4-chloranyl-2-(furan-2-ylmethylamino)-5-sulfamoyl-benzoate

Systemtic Name: aluminum 4-chloranyl-2-(furan-2-ylmethylamino)-5-sulfamoyl-benzoate Openeye Name: aluminum 4-chloro-2-(2-furylmethylamino)-5-sulfamoyl-benzoate CAS Name: aluminum 4-chloro-2-(2-furanylmethylamino)-5-sulfamoylbenzoate IUPAC Name: aluminum 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate Traditional Name: aluminum 4-chloro-2-(2-furfurylamino)-5-sulfamoyl-benzoate Formula: C36H30AlCl3N6O15S3 MolecularWeight: 1016.190138

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Descriptors Computed from Structure

Canonical SMILES:

C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)[O-])S(=O)(=O)N)Cl.C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)[O-])S(=O)(=O)N)Cl.C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)[O-])S(=O)(=O)N)Cl.[Al+3]

Isomeric SMILES

C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)[O-])S(=O)(=O)N)Cl.C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)[O-])S(=O)(=O)N)Cl.C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)[O-])S(=O)(=O)N)Cl.[Al+3]

InChI

InChI=1S/3C12H11ClN2O5S.Al/c3*13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19;/h3*1-5,15H,6H2,(H,16,17)(H2,14,18,19);/q;;;+3/p-3