Sulfuryl Fluoride
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Basic Info
| Common Name | Sulfuryl Fluoride(F05783) |
| 2D Structure | |
| FRCD ID | F05783 |
| CAS Number | 2699-79-8 |
| PubChem CID | 17607 |
| Formula | F2O2S |
| IUPAC Name | sulfuryl difluoride |
| InChI Key | OBTWBSRJZRCYQV-UHFFFAOYSA-N |
| InChI | InChI=1S/F2O2S/c1-5(2,3)4 |
| Canonical SMILES | O=S(=O)(F)F |
| Isomeric SMILES | O=S(=O)(F)F |
| Synonyms |
Sulfur difluoride dioxide
SULFURYL FLUORIDE
Sulfonyl fluoride
Sulfuryl difluoride
Vikane
Sulphuryl fluoride
2699-79-8
Sulfuric oxyfluoride
Vikane fumigant
Sulphuryl difluoride
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Inorganic compounds |
| Superclass | Homogeneous non-metal compounds |
| Class | Halogen organides |
| Subclass | Halogen oxides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Halogen oxides |
| Alternative Parents | |
| Molecular Framework | Not available |
| Substituents | Halogen oxide - Inorganic oxide |
| Description | This compound belongs to the class of inorganic compounds known as halogen oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen is a halogen. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 102.055 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 0 |
| Complexity | 85.3 |
| Monoisotopic Mass | 101.959 |
| Exact Mass | 101.959 |
| XLogP | 0.7 |
| Formal Charge | 0 |
| Heavy Atom Count | 5 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9864 |
| Human Intestinal Absorption | HIA+ | 0.9974 |
| Caco-2 Permeability | Caco2- | 0.5582 |
| P-glycoprotein Substrate | Non-substrate | 0.9271 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8755 |
| Non-inhibitor | 0.9919 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9475 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6152 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8393 |
| CYP450 2D6 Substrate | Non-substrate | 0.7852 |
| CYP450 3A4 Substrate | Non-substrate | 0.7057 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5827 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7477 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8703 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6961 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9557 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9192 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9331 |
| Non-inhibitor | 0.9058 | |
| AMES Toxicity | AMES toxic | 0.5525 |
| Carcinogens | Carcinogens | 0.6836 |
| Fish Toxicity | Low FHMT | 0.5834 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9400 |
| Honey Bee Toxicity | High HBT | 0.7901 |
| Biodegradation | Ready biodegradable | 0.5000 |
| Acute Oral Toxicity | II | 0.7783 |
| Carcinogenicity (Three-class) | Non-required | 0.6819 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.8126 | LogS |
| Caco-2 Permeability | 0.8925 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 3.0405 | LD50, mol/kg |
| Fish Toxicity | 1.7992 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8857 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Apricots (Japanese apricots/Umes, Nectacots,) | 0140010 | European Union | 0.01* | 01/09/2008 | |
| Cherries (sweet) (Black cherries, Capulins, Chokecherries, Cornelian cherries/European corniols, Nanking cherries, Sour cherries/morello cherries,) | 0140020 | European Union | 0.01* | 01/09/2008 | |
| Bananas (Cavendishes/grand nains, Cavendishes/grand nains, Cavendishes/grand nains, Dwarf bananas/lady fingers bananas, Plantains, Plantains, Plantains,) | 0163020 | European Union | 0.01* | 01/09/2008 | |
| Pumpkins (Butternut squashes, Winter melons/winter gourds/white gourds, Winter squashes/red kuri squashes/marrows (late varieties),) | 0233020 | European Union | 0.01* | 01/09/2008 | |
| Chinese cabbages/pe-tsai (Chinese flat cabbages/tatsoi/tai goo choi, Indian mustards/mustard greens, Komatsuna/mustard spinaches, Mizuna (4), Pak-choi/paksoi, Turnip greens/turnip tops (5), Seakale,) | 0243010 | European Union | 0.01* | 01/09/2008 | |
| Soyabeans (Moringa/drumstick tree seeds,) | 0401070 | European Union | 0.01* | 01/09/2008 | |
| (d) any other parts of the plant (Blond psyllium (seeds, husks), Chamomile (seeds), Cherries (sweet) (stems), China/Jesuit's bark (bark), China/Jesuit's bark (bark), Cocoa (husks), Condurango (bark... | 0639000 | European Union | 0.02* | 01/09/2008 | |
| Pine nut kernels (Pine nut kernels from other species than Pinus pinea, Pine nut kernels from other species than Pinus pinea, Pine nut kernels from other species than Pinus pinea, Pine nut kernels ... | 0120090 | European Union | 10 | 01/09/2008 | |
| Cherimoyas (Elephant apples, Ilamas, Mammey sapotes, Marmeladedos, Pulasans, Rambutans/hairy litchis, Sapodillas, Sweetsops/sugar apples, Wild sweetsops/custard apples,) | 0163060 | European Union | 0.01* | 01/09/2008 | |
| Pumpkin seeds (Watermelon seeds, Other seeds of species of familia Cucurbitaceae, not elsewhere mentioned,) | 0401100 | European Union | 0.01* | 01/09/2008 | |
| Blueberries (Aronia berries/chokeberries (black, purple and red), Aronia berries/chokeberries (black, purple and red), Aronia berries/chokeberries (black, purple and red), Bearberries, Bilberries/E... | 0154010 | European Union | 0.01* | 01/09/2008 | |
| Basil and edible flowers (Apple mint, Asiatic pennywort, Bergamot mint/eau-de-Cologne mint, Corsican mint, Courgette (edible flowers), Gingermint, Greek bush basil, Hoary basil, Holy basil/tulsi, L... | 0256080 | European Union | 0.01* | 01/09/2008 | |
| Rose (Almond, Bee balm, Bitter orange/sour orange, Black locust, Cat’s foot, Chrysanthemum, Cinnamon, Clary sage, Cornflower, Cowslip/primrose, Daisy, Dyer’s broom, Elder, Field poppy, Great mullei... | 0631030 | European Union | 0.02* | 01/09/2008 | |
| Citrus fruits | 0110000 | European Union | 0.01* | 01/09/2008 | |
| Grapefruits (Natsudaidais, Shaddocks/pomelos, Sweeties/oroblancos, Tangelolos, Tangelos (except minneolas)/Ugli®, Other hybrids of Citrus paradisi, not elsewhere mentioned,) | 0110010 | European Union | 0.01* | 01/09/2008 | |
| Oranges (Bergamots, Bitter oranges/sour oranges, Blood oranges, Cara caras, Chinottos, Trifoliate oranges, Other hybrids of Citrus sinensis, not elsewhere mentioned,) | 0110020 | European Union | 0.01* | 01/09/2008 | |
| Lemons (Buddha's hands/Buddha's fingers, Citrons,) | 0110030 | European Union | 0.01* | 01/09/2008 | |
| Limes (Indian sweet limes/Palestine sweet limes, Kaffir limes, Sweet limes/mosambis, Tahiti limes, Limequats,) | 0110040 | European Union | 0.01* | 01/09/2008 | |
| Mandarins (Calamondins, Clementines, Cleopatra mandarins, Minneolas, Satsumas/clausellinas, Tangerines/dancy mandarins, Tangors, Other hybrids of Citrus reticulata, not elsewhere mentioned,) | 0110050 | European Union | 0.01* | 01/09/2008 | |
| Others (2) | 0110990 | European Union | 0.01* | 01/09/2008 |