sodium 3-bis(3-sulfonatophenyl)phosphanylbenzenesulfonate tetrahydrate

Systemtic Name: sodium 3-bis(3-sulfonatophenyl)phosphanylbenzenesulfonate tetrahydrate Openeye Name: sodium 3-bis(3-sulfonatophenyl)phosphanylbenzenesulfonate tetrahydrate CAS Name: sodium 3-bis(3-sulfonatophenyl)phosphinobenzenesulfonate tetrahydrate IUPAC Name: sodium 3-bis(3-sulfonatophenyl)phosphanylbenzenesulfonate tetrahydrate Traditional Name: sodium 3-bis(3-sulfonatophenyl)phosphinobesylate tetrahydrate Formula: C18H20NaO13PS3-2 MolecularWeight: 594.502131

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)S(=O)(=O)[O-])P(C2=CC(=CC=C2)S(=O)(=O)[O-])C3=CC(=CC=C3)S(=O)(=O)[O-].O.O.O.O.[Na+]

Isomeric SMILES

C1=CC(=CC(=C1)S(=O)(=O)[O-])P(C2=CC(=CC=C2)S(=O)(=O)[O-])C3=CC(=CC=C3)S(=O)(=O)[O-].O.O.O.O.[Na+]

InChI

InChI=1S/C18H15O9PS3.Na.4H2O/c19-29(20,21)16-7-1-4-13(10-16)28(14-5-2-8-17(11-14)30(22,23)24)15-6-3-9-18(12-15)31(25,26)27;;;;;/h1-12H,(H,19,20,21)(H,22,23,24)(H,25,26,27);;4*1H2/q;+1;;;;/p-3