| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 04:18:15 UTC |
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| Update Date | 2016-11-09 01:14:51 UTC |
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| Accession Number | CHEM013779 |
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| Identification |
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| Common Name | 2-[Methyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl)amino]ethyl prop-2-enoate |
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| Class | Small Molecule |
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| Description | |
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| Contaminant Sources | - HPV EPA Chemicals
- STOFF IDENT Compounds
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C13H10F15NO4S |
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| Average Molecular Mass | 561.260 g/mol |
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| Monoisotopic Mass | 561.009 g/mol |
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| CAS Registry Number | 68084-62-8 |
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| IUPAC Name | 2-(N-methyl1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptanesulfonamido)ethyl prop-2-enoate |
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| Traditional Name | 2-(N-methyl1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptanesulfonamido)ethyl prop-2-enoate |
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| SMILES | CN(CCOC(=O)C=C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F |
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| InChI Identifier | InChI=1S/C13H10F15NO4S/c1-3-6(30)33-5-4-29(2)34(31,32)13(27,28)11(22,23)9(18,19)7(14,15)8(16,17)10(20,21)12(24,25)26/h3H,1,4-5H2,2H3 |
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| InChI Key | BEYGZFVOTUDDJK-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as acrylic acid esters. These are organic compounds containing and ester acrylic acid (CH2=CHC(=O)OH). |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Carboxylic acids and derivatives |
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| Sub Class | Acrylic acids and derivatives |
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| Direct Parent | Acrylic acid esters |
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| Alternative Parents | |
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| Substituents | - Organic sulfonic acid amide
- Organosulfonic acid amide
- Acrylic acid ester
- Organic sulfonic acid or derivatives
- Organosulfonic acid or derivatives
- Sulfonyl
- Aminosulfonyl compound
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Alkyl halide
- Organic oxygen compound
- Alkyl fluoride
- Organic nitrogen compound
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Organofluoride
- Organohalogen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic compounds |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0296-7541690000-ca5153835ef69aeba1af | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-053r-4103900000-bfac227e9cd15c741391 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014j-9820000000-8663d1376414788ed096 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-4950010000-38052b9774c578cc5791 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0uyr-9000450000-769d4a3d2e34784beaf9 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0ukc-9300100000-86e52b19e0f6a9a65c2b | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 106569 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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