4348292 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 15 11 11 11 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 5 1 6 1 7 1 8 -1 9 -1 10 -1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 5 6 7 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 28 29 29 30 30 31 31 32 33 34 8 11 12 26 9 13 14 27 10 15 16 28 17 18 19 8 9 10 20 23 21 24 22 25 26 35 27 36 28 37 29 38 30 39 31 40 32 33 34 32 41 33 42 34 43 44 45 46 1 2 2 1 1 2 2 1 1 2 2 1 1 1 1 7 7 7 2 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 2 2 2 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 3 6.4641 3 4.732 2.134 7.3301 2.134 3 6.4641 2.134 2 4 7.4641 5.4641 3.5 2.5 3.866 5.5981 4.732 3.866 5.5981 3.866 3 6.4641 5.5981 3 6.4641 3.866 2.134 7.3301 5.5981 2.134 7.3301 4.732 4.403 5.0611 3.3291 3 6.4641 6.135 1.597 7.8671 6.135 1.597 7.8671 4.732 3 3 -3 -0 4.5 4.5 -4.5 4 4 -3.5 3 3 3 3 -3.866 -2.134 0.5 0.5 -1 1.5 1.5 -1.5 -0 -0 -1.5 2 2 -2.5 0.5 0.5 -2.5 1.5 1.5 -3 1.81 1.81 -1.19 -0.62 -0.62 -1.19 0.19 0.19 -2.81 1.81 1.81 -3.62 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 17 17 18 18 19 19 20 21 22 23 24 25 26 27 28 29 30 31 20 23 21 24 22 25 26 27 28 29 30 31 32 33 34 32 33 34 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 822 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0783C326000000000000000000000000000000000003060C000000000000001500000180C0000000008008050003001800000228000204200704200402000000888180000880820228011108020002080000888070000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 trisodium;3-bis(3-sulfonatophenyl)phosphanylbenzenesulfonate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 trisodium;3-bis(3-sulfonatophenyl)phosphinobenzenesulfonate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 trisodium;3-bis(3-sulfonatophenyl)phosphanylbenzenesulfonate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 trisodium;3-bis(3-sulfonatophenyl)phosphanylbenzenesulfonate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 trisodium;3-bis(3-sulfonatophenyl)phosphanylbenzenesulfonate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 trisodium;3-bis(3-sulfonatophenyl)phosphinobesylate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H15O9PS3.3Na/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);;;/q;3*+1/p-3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MYAJTCUQMQREFZ-UHFFFAOYSA-K Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 567.90741532 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H12Na3O9PS3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 568.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 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-].[Na+].[Na+].[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 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-].[Na+].[Na+].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 197 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 567.90741532 34 0 0 0 0 0 0 0 4 -1