HXK
Summary
| Name: | 2-{[3-hydroxy-5-(octyloxy)benzyl]sulfanyl}benzoic acid |
| Synonyms: | BPH-1182 |
| Formula: | C22 H28 O4 S |
| Formal charge: | 0 |
| Formula weight: | 388.52 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-{[3-hydroxy-5-(octyloxy)benzyl]sulfanyl}benzoic acid |
| OpenEye OEToolkits | 1.7.2 | 2-[(3-octoxy-5-oxidanyl-phenyl)methylsulfanyl]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c2ccccc2SCc1cc(O)cc(OCCCCCCCC)c1 |
| InChI | InChI | 1.03 | InChI=1S/C22H28O4S/c1-2-3-4-5-6-9-12-26-19-14-17(13-18(23)15-19)16-27-21-11-8-7-10-20(21)22(24)25/h7-8,10-11,13-15,23H,2-6,9,12,16H2,1H3,(H,24,25) |
| InChIKey | InChI | 1.03 | VWFBKLSSSBBNHA-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCCCCCCCOc1cc(O)cc(CSc2ccccc2C(O)=O)c1 |
| SMILES | CACTVS | 3.370 | CCCCCCCCOc1cc(O)cc(CSc2ccccc2C(O)=O)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CCCCCCCCOc1cc(cc(c1)O)CSc2ccccc2C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | CCCCCCCCOc1cc(cc(c1)O)CSc2ccccc2C(=O)O |
