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

Systemtic Name: trisodium 3-bis(2-methyl-5-sulfonato-phenyl)phosphanyl-4-methyl-benzenesulfonate Openeye Name: trisodium 3-bis(2-methyl-5-sulfonato-phenyl)phosphanyl-4-methyl-benzenesulfonate CAS Name: trisodium 3-bis(2-methyl-5-sulfonatophenyl)phosphino-4-methylbenzenesulfonate IUPAC Name: trisodium 3-bis(2-methyl-5-sulfonatophenyl)phosphanyl-4-methylbenzenesulfonate Traditional Name: trisodium 3-bis(2-methyl-5-sulfonato-phenyl)phosphino-4-methyl-besylate Formula: C21H18Na3O9PS3 MolecularWeight: 610.500291

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)S(=O)(=O)[O-])P(C2=C(C=CC(=C2)S(=O)(=O)[O-])C)C3=C(C=CC(=C3)S(=O)(=O)[O-])C.[Na+].[Na+].[Na+]

Isomeric SMILES

CC1=C(C=C(C=C1)S(=O)(=O)[O-])P(C2=C(C=CC(=C2)S(=O)(=O)[O-])C)C3=C(C=CC(=C3)S(=O)(=O)[O-])C.[Na+].[Na+].[Na+]

InChI

InChI=1S/C21H21O9PS3.3Na/c1-13-4-7-16(32(22,23)24)10-19(13)31(20-11-17(33(25,26)27)8-5-14(20)2)21-12-18(34(28,29)30)9-6-15(21)3;;;/h4-12H,1-3H3,(H,22,23,24)(H,25,26,27)(H,28,29,30);;;/q;3*+1/p-3