SULFOLANE
General Information
| Mainterm | SULFOLANE |
| CAS Reg.No.(or other ID) | 124-63-0 |
| Regnum |
177.1560 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 31297 |
| IUPAC Name | methanesulfonyl chloride |
| InChI | InChI=1S/CH3ClO2S/c1-5(2,3)4/h1H3 |
| InChI Key | QARBMVPHQWIHKH-UHFFFAOYSA-N |
| Canonical SMILES | CS(=O)(=O)Cl |
| Molecular Formula | CH3ClO2S |
| Wikipedia | methanesulfonyl chloride |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 114.543 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 95.3 |
| CACTVS Substructure Key Fingerprint | A A A D c Q A A M A B E 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 E A Q A A A A A A A A A A A C C A A A A A A I A A A A A A H 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 A A A A A A A A A A = = |
| Topological Polar Surface Area | 42.5 |
| Monoisotopic Mass | 113.954 |
| Exact Mass | 113.954 |
| XLogP3 | None |
| XLogP3-AA | 0.4 |
| Compound Is Canonicalized | True |
| 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 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9788 |
| Human Intestinal Absorption | HIA+ | 0.9972 |
| Caco-2 Permeability | Caco2- | 0.5516 |
| P-glycoprotein Substrate | Non-substrate | 0.9137 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9336 |
| Non-inhibitor | 0.9943 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9360 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5873 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7295 |
| CYP450 2D6 Substrate | Non-substrate | 0.7904 |
| CYP450 3A4 Substrate | Non-substrate | 0.6318 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5817 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7328 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8814 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6042 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9703 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8928 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8783 |
| Non-inhibitor | 0.9311 | |
| AMES Toxicity | AMES toxic | 0.6259 |
| Carcinogens | Carcinogens | 0.7022 |
| Fish Toxicity | Low FHMT | 0.6210 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8807 |
| Honey Bee Toxicity | High HBT | 0.7820 |
| Biodegradation | Ready biodegradable | 0.7481 |
| Acute Oral Toxicity | II | 0.7204 |
| Carcinogenicity (Three-class) | Non-required | 0.7004 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.6795 | LogS |
| Caco-2 Permeability | 0.8443 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 3.3288 | LD50, mol/kg |
| Fish Toxicity | 2.3979 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2288 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organohalogen compounds |
| Class | Sulfonyl halides |
| Subclass | Sulfonyl chlorides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Sulfonyl chlorides |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Sulfonyl - Sulfonyl chloride - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as sulfonyl chlorides. These are compounds containing a sulfonyl (R-S(=O)2-R') functional group singly bonded to a chlorine atom. |
From ClassyFire