0N3
Summary
| Name: | 3-({[(dihydroxyboranyl)methyl]sulfamoyl}methyl)benzoic acid |
| Formula: | C9 H12 B N O6 S |
| Formal charge: | 0 |
| Formula weight: | 273.071 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-({[(dihydroxyboranyl)methyl]sulfamoyl}methyl)benzoic acid |
| OpenEye OEToolkits | 1.7.6 | 3-(dihydroxyboranylmethylsulfamoylmethyl)benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(NCB(O)O)Cc1cccc(c1)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C9H12BNO6S/c12-9(13)8-3-1-2-7(4-8)5-18(16,17)11-6-10(14)15/h1-4,11,14-15H,5-6H2,(H,12,13) |
| InChIKey | InChI | 1.03 | AHCSCYIPIIBZTG-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | OB(O)CN[S](=O)(=O)Cc1cccc(c1)C(O)=O |
| SMILES | CACTVS | 3.370 | OB(O)CN[S](=O)(=O)Cc1cccc(c1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | B(CNS(=O)(=O)Cc1cccc(c1)C(=O)O)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | B(CNS(=O)(=O)Cc1cccc(c1)C(=O)O)(O)O |
