KFM
Summary
| Name: | 4,4',4''-[methanetriyltris(4,1-phenyleneazanediyl)]tri(benzene-1-sulfonic acid) |
| Formula: | C37 H31 N3 O9 S3 |
| Formal charge: | 0 |
| Formula weight: | 757.852 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4,4',4''-[methanetriyltris(4,1-phenyleneazanediyl)]tri(benzene-1-sulfonic acid) |
| OpenEye OEToolkits | 2.0.7 | 4-[[4-[bis[4-[(4-sulfophenyl)amino]phenyl]methyl]phenyl]amino]benzenesulfonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OS(=O)(=O)c1ccc(Nc2ccc(cc2)C(c2ccc(Nc3ccc(cc3)S(=O)(=O)O)cc2)c2ccc(Nc3ccc(cc3)S(=O)(=O)O)cc2)cc1 |
| InChI | InChI | 1.06 | InChI=1S/C37H31N3O9S3/c41-50(42,43)34-19-13-31(14-20-34)38-28-7-1-25(2-8-28)37(26-3-9-29(10-4-26)39-32-15-21-35(22-16-32)51(44,45)46)27-5-11-30(12-6-27)40-33-17-23-36(24-18-33)52(47,48)49/h1-24,37-40H,(H,41,42,43)(H,44,45,46)(H,47,48,49) |
| InChIKey | InChI | 1.06 | NVYJWIVNEJEGMM-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[S](=O)(=O)c1ccc(Nc2ccc(cc2)C(c3ccc(Nc4ccc(cc4)[S](O)(=O)=O)cc3)c5ccc(Nc6ccc(cc6)[S](O)(=O)=O)cc5)cc1 |
| SMILES | CACTVS | 3.385 | O[S](=O)(=O)c1ccc(Nc2ccc(cc2)C(c3ccc(Nc4ccc(cc4)[S](O)(=O)=O)cc3)c5ccc(Nc6ccc(cc6)[S](O)(=O)=O)cc5)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C(c2ccc(cc2)Nc3ccc(cc3)S(=O)(=O)O)c4ccc(cc4)Nc5ccc(cc5)S(=O)(=O)O)Nc6ccc(cc6)S(=O)(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C(c2ccc(cc2)Nc3ccc(cc3)S(=O)(=O)O)c4ccc(cc4)Nc5ccc(cc5)S(=O)(=O)O)Nc6ccc(cc6)S(=O)(=O)O |
