tripotassium 4-(4-phenoxyphenyl)-1-phosphonato-butane-1-sulfonate

Systemtic Name: tripotassium 4-(4-phenoxyphenyl)-1-phosphonato-butane-1-sulfonate Openeye Name: tripotassium 4-(4-phenoxyphenyl)-1-phosphonato-butane-1-sulfonate CAS Name: tripotassium 4-(4-phenoxyphenyl)-1-phosphonato-1-butanesulfonate IUPAC Name: tripotassium 4-(4-phenoxyphenyl)-1-phosphonatobutane-1-sulfonate Traditional Name: tripotassium 4-(4-phenoxyphenyl)-1-phosphonato-butane-1-sulfonate Formula: C16H16K3O7PS MolecularWeight: 500.627701

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H19O7PS.3K/c17-24(18,19)16(25(20,21)22)8-4-5-13-9-11-15(12-10-13)23-14-6-2-1-3-7-14;;;/h1-3,6-7,9-12,16H,4-5,8H2,(H2,17,18,19)(H,20,21,22);;;/q;3*+1/p-3