X1R
Summary
| Name: | 3-(PROPYLSULFONYL)PROPANOIC ACID |
| Formula: | C6 H12 O4 S |
| Formal charge: | 0 |
| Formula weight: | 180.222 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 3-(propylsulfonyl)propanoic acid |
| OpenEye OEToolkits | 1.6.1 | 3-propylsulfonylpropanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)CCS(=O)(=O)CCC |
| SMILES_CANONICAL | CACTVS | 3.352 | CCC[S](=O)(=O)CCC(O)=O |
| SMILES | CACTVS | 3.352 | CCC[S](=O)(=O)CCC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | CCCS(=O)(=O)CCC(=O)O |
| SMILES | OpenEye OEToolkits | 1.6.1 | CCCS(=O)(=O)CCC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C6H12O4S/c1-2-4-11(9,10)5-3-6(7)8/h2-5H2,1H3,(H,7,8) |
| InChIKey | InChI | 1.03 | MVRIMOMHOJBOKT-UHFFFAOYSA-N |
