tripotassium 4-[3-(2-butylphenoxy)phenyl]-1-phosphonato-butane-1-sulfonate

Systemtic Name: tripotassium 4-[3-(2-butylphenoxy)phenyl]-1-phosphonato-butane-1-sulfonate Openeye Name: tripotassium 4-[3-(2-butylphenoxy)phenyl]-1-phosphonato-butane-1-sulfonate CAS Name: tripotassium 4-[3-(2-butylphenoxy)phenyl]-1-phosphonato-1-butanesulfonate IUPAC Name: tripotassium 4-[3-(2-butylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate Traditional Name: tripotassium 4-[3-(2-butylphenoxy)phenyl]-1-phosphonato-butane-1-sulfonate Formula: C20H24K3O7PS MolecularWeight: 556.734021

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC=CC=C1OC2=CC=CC(=C2)CCCC(P(=O)([O-])[O-])S(=O)(=O)[O-].[K+].[K+].[K+]

Isomeric SMILES

CCCCC1=CC=CC=C1OC2=CC=CC(=C2)CCCC(P(=O)([O-])[O-])S(=O)(=O)[O-].[K+].[K+].[K+]

InChI

InChI=1S/C20H27O7PS.3K/c1-2-3-10-17-11-4-5-13-19(17)27-18-12-6-8-16(15-18)9-7-14-20(28(21,22)23)29(24,25)26;;;/h4-6,8,11-13,15,20H,2-3,7,9-10,14H2,1H3,(H2,21,22,23)(H,24,25,26);;;/q;3*+1/p-3