trisodium 5-bis(4-methoxy-3-sulfonato-phenyl)phosphanyl-2-methoxy-benzenesulfonate

Systemtic Name: trisodium 5-bis(4-methoxy-3-sulfonato-phenyl)phosphanyl-2-methoxy-benzenesulfonate Openeye Name: trisodium 5-bis(4-methoxy-3-sulfonato-phenyl)phosphanyl-2-methoxy-benzenesulfonate CAS Name: trisodium 5-bis(4-methoxy-3-sulfonatophenyl)phosphino-2-methoxybenzenesulfonate IUPAC Name: trisodium 5-bis(4-methoxy-3-sulfonatophenyl)phosphanyl-2-methoxybenzenesulfonate Traditional Name: trisodium 5-bis(4-methoxy-3-sulfonato-phenyl)phosphino-2-methoxy-besylate Formula: C21H18Na3O12PS3 MolecularWeight: 658.498491

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)P(C2=CC(=C(C=C2)OC)S(=O)(=O)[O-])C3=CC(=C(C=C3)OC)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]

Isomeric SMILES

COC1=C(C=C(C=C1)P(C2=CC(=C(C=C2)OC)S(=O)(=O)[O-])C3=CC(=C(C=C3)OC)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]

InChI

InChI=1S/C21H21O12PS3.3Na/c1-31-16-7-4-13(10-19(16)35(22,23)24)34(14-5-8-17(32-2)20(11-14)36(25,26)27)15-6-9-18(33-3)21(12-15)37(28,29)30;;;/h4-12H,1-3H3,(H,22,23,24)(H,25,26,27)(H,28,29,30);;;/q;3*+1/p-3