tripotassium 4-[4-(4-methylphenyl)phenyl]-1-phosphonato-butane-1-sulfonate

Systemtic Name: tripotassium 4-[4-(4-methylphenyl)phenyl]-1-phosphonato-butane-1-sulfonate Openeye Name: tripotassium 1-phosphonato-4-[4-(p-tolyl)phenyl]butane-1-sulfonate CAS Name: tripotassium 4-[4-(4-methylphenyl)phenyl]-1-phosphonato-1-butanesulfonate IUPAC Name: tripotassium 4-[4-(4-methylphenyl)phenyl]-1-phosphonatobutane-1-sulfonate Traditional Name: tripotassium 1-phosphonato-4-[4-(p-tolyl)phenyl]butane-1-sulfonate Formula: C17H18K3O6PS MolecularWeight: 498.654881

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C2=CC=C(C=C2)CCCC(P(=O)([O-])[O-])S(=O)(=O)[O-].[K+].[K+].[K+]

Isomeric SMILES

CC1=CC=C(C=C1)C2=CC=C(C=C2)CCCC(P(=O)([O-])[O-])S(=O)(=O)[O-].[K+].[K+].[K+]

InChI

InChI=1S/C17H21O6PS.3K/c1-13-5-9-15(10-6-13)16-11-7-14(8-12-16)3-2-4-17(24(18,19)20)25(21,22)23;;;/h5-12,17H,2-4H2,1H3,(H2,18,19,20)(H,21,22,23);;;/q;3*+1/p-3