tripotassium 1-phosphonato-4-[4-(4-pyridin-2-ylphenyl)phenyl]butane-1-sulfonate

Systemtic Name: tripotassium 1-phosphonato-4-[4-(4-pyridin-2-ylphenyl)phenyl]butane-1-sulfonate Openeye Name: tripotassium 1-phosphonato-4-[4-[4-(2-pyridyl)phenyl]phenyl]butane-1-sulfonate CAS Name: tripotassium 1-phosphonato-4-[4-[4-(2-pyridinyl)phenyl]phenyl]-1-butanesulfonate IUPAC Name: tripotassium 1-phosphonato-4-[4-(4-pyridin-2-ylphenyl)phenyl]butane-1-sulfonate Traditional Name: tripotassium 1-phosphonato-4-[4-[4-(2-pyridyl)phenyl]phenyl]butane-1-sulfonate Formula: C21H19K3NO6PS MolecularWeight: 561.712321

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=NC(=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)CCCC(P(=O)([O-])[O-])S(=O)(=O)[O-].[K+].[K+].[K+]

Isomeric SMILES

C1=CC=NC(=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)CCCC(P(=O)([O-])[O-])S(=O)(=O)[O-].[K+].[K+].[K+]

InChI

InChI=1S/C21H22NO6PS.3K/c23-29(24,25)21(30(26,27)28)6-3-4-16-7-9-17(10-8-16)18-11-13-19(14-12-18)20-5-1-2-15-22-20;;;/h1-2,5,7-15,21H,3-4,6H2,(H2,23,24,25)(H,26,27,28);;;/q;3*+1/p-3