QV7
Summary
| Name: | 3-hydroxy-4-[(E)-{2-sulfo-4-[(E)-(4-sulfophenyl)diazenyl]phenyl}diazenyl]naphthalene-2,7-disulfonic acid |
| Synonyms: | Ponceau S |
| Formula: | C22 H16 N4 O13 S4 |
| Formal charge: | 0 |
| Formula weight: | 672.641 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-hydroxy-4-[(E)-{2-sulfo-4-[(E)-(4-sulfophenyl)diazenyl]phenyl}diazenyl]naphthalene-2,7-disulfonic acid |
| OpenEye OEToolkits | 1.7.0 | 3-hydroxy-4-[(E)-[2-sulfo-4-[(E)-(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(O)c4ccc(/N=N/c3ccc(/N=N/c2c1c(cc(cc1)S(=O)(=O)O)cc(c2O)S(=O)(=O)O)c(c3)S(=O)(=O)O)cc4 |
| SMILES_CANONICAL | CACTVS | 3.370 | Oc1c(cc2cc(ccc2c1N=Nc3ccc(cc3[S](O)(=O)=O)N=Nc4ccc(cc4)[S](O)(=O)=O)[S](O)(=O)=O)[S](O)(=O)=O |
| SMILES | CACTVS | 3.370 | Oc1c(cc2cc(ccc2c1N=Nc3ccc(cc3[S](O)(=O)=O)N=Nc4ccc(cc4)[S](O)(=O)=O)[S](O)(=O)=O)[S](O)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1cc(ccc1/N=N/c2ccc(c(c2)S(=O)(=O)O)/N=N/c3c4ccc(cc4cc(c3O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1cc(ccc1N=Nc2ccc(c(c2)S(=O)(=O)O)N=Nc3c4ccc(cc4cc(c3O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C22H16N4O13S4/c27-22-20(43(37,38)39)10-12-9-16(41(31,32)33)6-7-17(12)21(22)26-25-18-8-3-14(11-19(18)42(34,35)36)24-23-13-1-4-15(5-2-13)40(28,29)30/h1-11,27H,(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)/b24-23+,26-25+ |
| InChIKey | InChI | 1.03 | KMNTUASVUKNVJS-QSZPNPOGSA-N |
