Record Information |
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Version | 1.0 |
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Creation Date | 2016-06-03 11:48:14 UTC |
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Update Date | 2016-11-09 01:23:04 UTC |
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Accession Number | CHEM044148 |
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Identification |
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Common Name | [3-(phosphonooxy)-2,2-bis({[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulfanyl]methyl})propoxy]phosphonic acid |
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Class | Small Molecule |
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Description | Not Available |
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Contaminant Sources | |
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Value | Source |
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[3-(Phosphonooxy)-2,2-bis({[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulfanyl]methyl})propoxy]phosphonate | Generator | [3-(Phosphonooxy)-2,2-bis({[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulphanyl]methyl})propoxy]phosphonate | Generator | [3-(Phosphonooxy)-2,2-bis({[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulphanyl]methyl})propoxy]phosphonic acid | Generator |
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Chemical Formula | C21H20F26O8P2S2 |
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Average Molecular Mass | 1020.410 g/mol |
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Monoisotopic Mass | 1019.966 g/mol |
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CAS Registry Number | 148240-89-5 |
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IUPAC Name | [3-(phosphonooxy)-2,2-bis({[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulfanyl]methyl})propoxy]phosphonic acid |
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Traditional Name | 3-(phosphonooxy)-2,2-bis({[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulfanyl]methyl})propoxyphosphonic acid |
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SMILES | OP(O)(=O)OCC(COP(O)(O)=O)(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CSCCC(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/C21H20F26O8P2S2/c22-10(23,12(26,27)14(30,31)16(34,35)18(38,39)20(42,43)44)1-3-58-7-9(5-54-56(48,49)50,6-55-57(51,52)53)8-59-4-2-11(24,25)13(28,29)15(32,33)17(36,37)19(40,41)21(45,46)47/h1-8H2,(H2,48,49,50)(H2,51,52,53) |
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InChI Key | MCMGVEGOCBOROX-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as monoalkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly one alkyl chain. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Organic phosphoric acids and derivatives |
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Sub Class | Phosphate esters |
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Direct Parent | Monoalkyl phosphates |
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Alternative Parents | |
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Substituents | - Monoalkyl phosphate
- Dialkylthioether
- Sulfenyl compound
- Thioether
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organosulfur compound
- Organooxygen compound
- Organofluoride
- Organohalogen compound
- Alkyl halide
- Alkyl fluoride
- 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 | splash10-00di-9513005004-1182e58b8a220a8b1f22 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-1005040092-475b00c275ba340e4c1e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-0910000000-92d9d12ae0bd3682c130 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-7963000000-8362ca65b8c1072d6d37 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-9002000000-9e3b151aabbb566de93e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9000000000-5ce2091386161cda8180 | 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 | Not Available |
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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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