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

Systemtic Name: tripotassium 1-phosphonato-4-[3-[3-(trifluoromethyl)phenoxy]phenyl]butane-1-sulfonate Openeye Name: tripotassium 1-phosphonato-4-[3-[3-(trifluoromethyl)phenoxy]phenyl]butane-1-sulfonate CAS Name: tripotassium 1-phosphonato-4-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1-butanesulfonate IUPAC Name: tripotassium 1-phosphonato-4-[3-[3-(trifluoromethyl)phenoxy]phenyl]butane-1-sulfonate Traditional Name: tripotassium 1-phosphonato-4-[3-[3-(trifluoromethyl)phenoxy]phenyl]butane-1-sulfonate Formula: C17H15F3K3O7PS MolecularWeight: 568.625671

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H18F3O7PS.3K/c18-17(19,20)13-6-3-8-15(11-13)27-14-7-1-4-12(10-14)5-2-9-16(28(21,22)23)29(24,25)26;;;/h1,3-4,6-8,10-11,16H,2,5,9H2,(H2,21,22,23)(H,24,25,26);;;/q;3*+1/p-3