VINYLSULFONIC ACID
General Information
| Mainterm | VINYLSULFONIC ACID |
| CAS Reg.No.(or other ID) | 1184-84-5 |
| Regnum |
176.170 176.180 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 62474 |
| IUPAC Name | ethenesulfonic acid |
| InChI | InChI=1S/C2H4O3S/c1-2-6(3,4)5/h2H,1H2,(H,3,4,5) |
| InChI Key | NLVXSWCKKBEXTG-UHFFFAOYSA-N |
| Canonical SMILES | C=CS(=O)(=O)O |
| Molecular Formula | C2H4O3S |
| Wikipedia | vinylsulfonic acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 108.111 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Complexity | 125.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B A M A 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 G A Q A C A A A A A C E Q A C A A A A A A I K A A A A C A H A A A A A A A A A I 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 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 | 62.8 |
| Monoisotopic Mass | 107.988 |
| Exact Mass | 107.988 |
| XLogP3 | None |
| XLogP3-AA | -0.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| 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 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9632 |
| Human Intestinal Absorption | HIA+ | 0.9048 |
| Caco-2 Permeability | Caco2- | 0.6152 |
| P-glycoprotein Substrate | Non-substrate | 0.9129 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8630 |
| Non-inhibitor | 0.9904 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9465 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.4742 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8383 |
| CYP450 2D6 Substrate | Non-substrate | 0.8254 |
| CYP450 3A4 Substrate | Non-substrate | 0.7138 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8437 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8420 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9088 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8106 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9857 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9655 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7681 |
| Non-inhibitor | 0.9480 | |
| AMES Toxicity | Non AMES toxic | 0.8642 |
| Carcinogens | Carcinogens | 0.8799 |
| Fish Toxicity | High FHMT | 0.7781 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7208 |
| Honey Bee Toxicity | High HBT | 0.7879 |
| Biodegradation | Not ready biodegradable | 0.7621 |
| Acute Oral Toxicity | III | 0.4170 |
| Carcinogenicity (Three-class) | Non-required | 0.6830 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.5914 | LogS |
| Caco-2 Permeability | 0.2178 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.7656 | LD50, mol/kg |
| Fish Toxicity | 1.6563 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6486 | 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 | Aliphatic acyclic compounds |
| Substituents | Sulfonyl - Organosulfonic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur 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