| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-06-03 13:19:18 UTC |
|---|
| Update Date | 2016-11-09 01:23:21 UTC |
|---|
| Accession Number | CHEM045470 |
|---|
| Identification |
|---|
| Common Name | 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanesulphonyl chloride |
|---|
| Class | Small Molecule |
|---|
| Description | Not Available |
|---|
| Contaminant Sources | |
|---|
| Contaminant Type | Not Available |
|---|
| Chemical Structure | |
|---|
| Synonyms | | Value | Source |
|---|
| 3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctane-1-sulphonyl chloride | Generator |
|
|---|
| Chemical Formula | C8H4ClF13O2S |
|---|
| Average Molecular Mass | 446.610 g/mol |
|---|
| Monoisotopic Mass | 445.941 g/mol |
|---|
| CAS Registry Number | 27619-89-2 |
|---|
| IUPAC Name | 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonyl chloride |
|---|
| Traditional Name | 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonyl chloride |
|---|
| SMILES | FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(Cl)(=O)=O |
|---|
| InChI Identifier | InChI=1S/C8H4ClF13O2S/c9-25(23,24)2-1-3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)22/h1-2H2 |
|---|
| InChI Key | NDBZVZPOTNLWLU-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| Description | belongs to the class of organic compounds known as sulfonyl chlorides. Sulfonyl chlorides are compounds containing a sulfonyl (R-S(=O)2-R') functional group singly bonded to a chlorine atom. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organohalogen compounds |
|---|
| Class | Sulfonyl halides |
|---|
| Sub Class | Sulfonyl chlorides |
|---|
| Direct Parent | Sulfonyl chlorides |
|---|
| Alternative Parents | |
|---|
| Substituents | - Sulfonyl
- Sulfonyl chloride
- Organosulfonic acid or derivatives
- Organic sulfonic acid or derivatives
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organosulfur compound
- Organofluoride
- Alkyl halide
- Alkyl fluoride
- Aliphatic acyclic compound
|
|---|
| Molecular Framework | Aliphatic acyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Biological Properties |
|---|
| Status | Detected and Not Quantified |
|---|
| Origin | Not Available |
|---|
| Cellular Locations | Not Available |
|---|
| Biofluid Locations | Not Available |
|---|
| Tissue Locations | Not Available |
|---|
| Pathways | Not Available |
|---|
| Applications | Not Available |
|---|
| Biological Roles | Not Available |
|---|
| Chemical Roles | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Appearance | Not Available |
|---|
| Experimental Properties | | Property | Value |
|---|
| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
|
|---|
| Predicted Properties | |
|---|
| Spectra |
|---|
| Spectra | | Spectrum Type | Description | Splash Key | View |
|---|
| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0310900000-d6291ea42782261b92cd | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0009200000-ee290d03499e098a6081 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-1900000000-71b92e1c5a93fc77f0b6 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-4960200000-0a329fd9b38e2aa9cc9c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-9000400000-aff062fe2774a5b7fdd3 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-9002000000-d1d17aa6a171776a68b9 | Spectrum |
|
|---|
| Toxicity Profile |
|---|
| Route of Exposure | Not Available |
|---|
| Mechanism of Toxicity | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Toxicity Values | Not Available |
|---|
| Lethal Dose | Not Available |
|---|
| Carcinogenicity (IARC Classification) | Not Available |
|---|
| Uses/Sources | Not Available |
|---|
| Minimum Risk Level | Not Available |
|---|
| Health Effects | Not Available |
|---|
| Symptoms | Not Available |
|---|
| Treatment | Not Available |
|---|
| Concentrations |
|---|
| Not Available |
|---|
| External Links |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | Not Available |
|---|
| FooDB ID | Not Available |
|---|
| Phenol Explorer ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| BiGG ID | Not Available |
|---|
| BioCyc ID | Not Available |
|---|
| METLIN ID | Not Available |
|---|
| PDB ID | Not Available |
|---|
| Wikipedia Link | Not Available |
|---|
| Chemspider ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| PubChem Compound ID | 119685 |
|---|
| Kegg Compound ID | Not Available |
|---|
| YMDB ID | Not Available |
|---|
| ECMDB ID | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| MSDS | Not Available |
|---|
| General References | Not Available |
|---|
