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

Systemtic Name: tripotassium 4-[4-(4-pentylphenyl)phenyl]-1-phosphonato-butane-1-sulfonate Openeye Name: tripotassium 4-[4-(4-pentylphenyl)phenyl]-1-phosphonato-butane-1-sulfonate CAS Name: tripotassium 4-[4-(4-pentylphenyl)phenyl]-1-phosphonato-1-butanesulfonate IUPAC Name: tripotassium 4-[4-(4-pentylphenyl)phenyl]-1-phosphonatobutane-1-sulfonate Traditional Name: tripotassium 4-[4-(4-amylphenyl)phenyl]-1-phosphonato-butane-1-sulfonate Formula: C21H26K3O6PS MolecularWeight: 554.761201

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC1=CC=C(C=C1)C2=CC=C(C=C2)CCCC(P(=O)([O-])[O-])S(=O)(=O)[O-].[K+].[K+].[K+]

Isomeric SMILES

CCCCCC1=CC=C(C=C1)C2=CC=C(C=C2)CCCC(P(=O)([O-])[O-])S(=O)(=O)[O-].[K+].[K+].[K+]

InChI

InChI=1S/C21H29O6PS.3K/c1-2-3-4-6-17-9-13-19(14-10-17)20-15-11-18(12-16-20)7-5-8-21(28(22,23)24)29(25,26)27;;;/h9-16,21H,2-8H2,1H3,(H2,22,23,24)(H,25,26,27);;;/q;3*+1/p-3