HE1
Summary
| Name: | 4-(2-HYDROXYPHENYLTHIO)-1-BUTENYLPHOSPHONIC ACID |
| Formula: | C10 H13 O4 P S |
| Formal charge: | 0 |
| Formula weight: | 260.247 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | {(1E)-4-[(2-hydroxyphenyl)sulfanyl]but-1-en-1-yl}phosphonic acid |
| OpenEye OEToolkits | 1.5.0 | [(E)-4-(2-hydroxyphenyl)sulfanylbut-1-enyl]phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)/C=C/CCSc1ccccc1O |
| SMILES_CANONICAL | CACTVS | 3.341 | Oc1ccccc1SCC/C=C/[P](O)(O)=O |
| SMILES | CACTVS | 3.341 | Oc1ccccc1SCCC=C[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(c(c1)O)SCC\C=C\P(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(c(c1)O)SCCC=CP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C10H13O4PS/c11-9-5-1-2-6-10(9)16-8-4-3-7-15(12,13)14/h1-3,5-7,11H,4,8H2,(H2,12,13,14)/b7-3+ |
| InChIKey | InChI | 1.03 | GHNIEXOPSISMGX-XVNBXDOJSA-N |
