ETHANESULFONIC ACID, 2-(1-(DIFLUORO-((TRIFLUOROETHENYL)OXY)METHYL)-1,2,2,2-TETRAFLUOROETHOXY)-1,1,2,2-TETRAFLUORO-, POLYMER WITH TETRAFLUOROETHANE
General Information
| Mainterm | ETHANESULFONIC ACID, 2-(1-(DIFLUORO-((TRIFLUOROETHENYL)OXY)METHYL)-1,2,2,2-TETRAFLUOROETHOXY)-1,1,2,2-TETRAFLUORO-, POLYMER WITH TETRAFLUOROETHANE |
| Doc Type | NUL |
| CAS Reg.No.(or other ID) | 31175-20-9 |
| Regnum |
173.21 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61889 |
| IUPAC Name | 1,1,2,2-tetrafluoroethene;1,1,2,2-tetrafluoro-2-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxyethanesulfonic acid |
| InChI | InChI=1S/C7HF13O5S.C2F4/c8-1(9)2(10)24-5(15,16)3(11,4(12,13)14)25-6(17,18)7(19,20)26(21,22)23;3-1(4)2(5)6/h(H,21,22,23); |
| InChI Key | FOYUGSIADQEOEK-UHFFFAOYSA-N |
| Canonical SMILES | C(=C(F)F)(OC(C(C(F)(F)F)(OC(C(F)(F)S(=O)(=O)O)(F)F)F)(F)F)F.C(=C(F)F)(F)F |
| Molecular Formula | C9HF17O5S |
| Wikipedia | Nafion |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 544.135 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 22 |
| Rotatable Bond Count | 7 |
| Complexity | 713.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Q B w O c B A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A C w Q A C A A A C A Q A w B A A A A A A B I K A A A A A A H B A C A A A A A A A A A A A A A A B A A A A A A A C A A A A A A A C A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 81.2 |
| Monoisotopic Mass | 543.927 |
| Exact Mass | 543.927 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 32 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 2 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9545 |
| Human Intestinal Absorption | HIA+ | 0.9701 |
| Caco-2 Permeability | Caco2- | 0.6187 |
| P-glycoprotein Substrate | Non-substrate | 0.8997 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6781 |
| Non-inhibitor | 0.9676 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9496 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4809 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8444 |
| CYP450 2D6 Substrate | Non-substrate | 0.8249 |
| CYP450 3A4 Substrate | Non-substrate | 0.6355 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6920 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7591 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8800 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6782 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9723 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8915 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9428 |
| Non-inhibitor | 0.8791 | |
| AMES Toxicity | AMES toxic | 0.5891 |
| Carcinogens | Carcinogens | 0.8306 |
| Fish Toxicity | High FHMT | 0.8020 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6938 |
| Honey Bee Toxicity | High HBT | 0.8321 |
| Biodegradation | Not ready biodegradable | 0.8028 |
| Acute Oral Toxicity | III | 0.4420 |
| Carcinogenicity (Three-class) | Non-required | 0.5769 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.4648 | LogS |
| Caco-2 Permeability | -0.0259 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.9694 | LD50, mol/kg |
| Fish Toxicity | 1.3979 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5274 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Organic sulfonic acids and derivatives |
| Subclass | Organosulfonic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Organosulfonic acids |
| Alternative Parents | |
| Molecular Framework | Not available |
| Substituents | Organosulfonic acid - Sulfonyl - Alkanesulfonic acid - Vinyl fluoride - Vinyl halide - Haloalkene - Fluoroalkene - Organic oxide - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organofluoride - Alkyl fluoride - Hydrocarbon derivative - Alkyl halide - Organohalogen compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as organosulfonic acids. These are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom). |
From ClassyFire