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

Systemtic Name: tripotassium 1-phosphonato-4-[3-(3-propylphenoxy)phenyl]butane-1-sulfonate Openeye Name: tripotassium 1-phosphonato-4-[3-(3-propylphenoxy)phenyl]butane-1-sulfonate CAS Name: tripotassium 1-phosphonato-4-[3-(3-propylphenoxy)phenyl]-1-butanesulfonate IUPAC Name: tripotassium 1-phosphonato-4-[3-(3-propylphenoxy)phenyl]butane-1-sulfonate Traditional Name: tripotassium 1-phosphonato-4-[3-(3-propylphenoxy)phenyl]butane-1-sulfonate Formula: C19H22K3O7PS MolecularWeight: 542.707441

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=CC(=CC=C1)OC2=CC=CC(=C2)CCCC(P(=O)([O-])[O-])S(=O)(=O)[O-].[K+].[K+].[K+]

Isomeric SMILES

CCCC1=CC(=CC=C1)OC2=CC=CC(=C2)CCCC(P(=O)([O-])[O-])S(=O)(=O)[O-].[K+].[K+].[K+]

InChI

InChI=1S/C19H25O7PS.3K/c1-2-6-15-7-3-10-17(13-15)26-18-11-4-8-16(14-18)9-5-12-19(27(20,21)22)28(23,24)25;;;/h3-4,7-8,10-11,13-14,19H,2,5-6,9,12H2,1H3,(H2,20,21,22)(H,23,24,25);;;/q;3*+1/p-3