326
Summary
Name: | 2-{(E)-[5-HYDROXY-3-METHYL-1-(2-METHYL-4-SULFOPHENYL)-1H-PYRAZOL-4-YL]DIAZENYL}-4-SULFOBENZOIC ACID |
Synonyms: | 2-[5-HYDROXY-3-METHYL-1-(2-METHYL-4-SULFO-PHENYL)-1H-PYRAZOL-4-YLAZO]-4-SULFO-BENZOIC ACID |
Formula: | C18 H16 N4 O9 S2 |
Formal charge: | 0 |
Formula weight: | 496.471 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 10.04 | 2-{(E)-[5-hydroxy-3-methyl-1-(2-methyl-4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl}-4-sulfobenzoic acid |
OpenEye OEToolkits | 1.5.0 | 2-[5-hydroxy-3-methyl-1-(2-methyl-4-sulfo-phenyl)pyrazol-4-yl]diazenyl-4-sulfo-benzoic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=S(=O)(O)c3cc(/N=N/c2c(nn(c1c(cc(cc1)S(=O)(=O)O)C)c2O)C)c(C(=O)O)cc3 |
SMILES_CANONICAL | CACTVS | 3.341 | Cc1cc(ccc1n2nc(C)c(N=Nc3cc(ccc3C(O)=O)[S](O)(=O)=O)c2O)[S](O)(=O)=O |
SMILES | CACTVS | 3.341 | Cc1cc(ccc1n2nc(C)c(N=Nc3cc(ccc3C(O)=O)[S](O)(=O)=O)c2O)[S](O)(=O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1cc(ccc1n2c(c(c(n2)C)/N=N/c3cc(ccc3C(=O)O)S(=O)(=O)O)O)S(=O)(=O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | Cc1cc(ccc1n2c(c(c(n2)C)N=Nc3cc(ccc3C(=O)O)S(=O)(=O)O)O)S(=O)(=O)O |
InChI | InChI | 1.03 | InChI=1S/C18H16N4O9S2/c1-9-7-11(32(26,27)28)4-6-15(9)22-17(23)16(10(2)21-22)20-19-14-8-12(33(29,30)31)3-5-13(14)18(24)25/h3-8,23H,1-2H3,(H,24,25)(H,26,27,28)(H,29,30,31)/b20-19+ |
InChIKey | InChI | 1.03 | NOQURKNIKJDEPW-FMQUCBEESA-N |