1-OCTANESULFONIC ACID
General Information
| Mainterm | 1-OCTANESULFONIC ACID |
| CAS Reg.No.(or other ID) | 3944-72-7 |
| Regnum |
178.1010 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 49939 |
| IUPAC Name | octane-1-sulfonic acid |
| InChI | InChI=1S/C8H18O3S/c1-2-3-4-5-6-7-8-12(9,10)11/h2-8H2,1H3,(H,9,10,11) |
| InChI Key | WLGDAKIJYPIYLR-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCCCS(=O)(=O)O |
| Molecular Formula | C8H18O3S |
| Wikipedia | 1-octanesulfonic acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 194.289 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 7 |
| Complexity | 179.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w 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 C A C E Q A C C A A A A A I I A A A A A A H B A A A A A A A A A A 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 E A g 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 = = |
| Topological Polar Surface Area | 62.8 |
| Monoisotopic Mass | 194.098 |
| Exact Mass | 194.098 |
| XLogP3 | None |
| XLogP3-AA | 2.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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+ | 0.9494 |
| Human Intestinal Absorption | HIA+ | 0.9801 |
| Caco-2 Permeability | Caco2- | 0.5909 |
| P-glycoprotein Substrate | Non-substrate | 0.7156 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8304 |
| Non-inhibitor | 0.9839 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9261 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4559 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8056 |
| CYP450 2D6 Substrate | Non-substrate | 0.8315 |
| CYP450 3A4 Substrate | Non-substrate | 0.6035 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8612 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8820 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9096 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8550 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9820 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9563 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.5699 |
| Non-inhibitor | 0.7458 | |
| AMES Toxicity | Non AMES toxic | 0.8788 |
| Carcinogens | Carcinogens | 0.7110 |
| Fish Toxicity | High FHMT | 0.7572 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9878 |
| Honey Bee Toxicity | High HBT | 0.7097 |
| Biodegradation | Ready biodegradable | 0.7562 |
| Acute Oral Toxicity | III | 0.6994 |
| Carcinogenicity (Three-class) | Non-required | 0.7226 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.8789 | LogS |
| Caco-2 Permeability | 0.3458 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2231 | LD50, mol/kg |
| Fish Toxicity | 1.7157 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4815 | 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 | Alkanesulfonic acid - 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