SODIUM METHYL SULFATE
General Information
| Mainterm | SODIUM METHYL SULFATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 512-42-5 |
| Regnum |
173.385 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 2735086 |
| IUPAC Name | sodium;methyl sulfate |
| InChI | InChI=1S/CH4O4S.Na/c1-5-6(2,3)4;/h1H3,(H,2,3,4);/q;+1/p-1 |
| InChI Key | DZXBHDRHRFLQCJ-UHFFFAOYSA-M |
| Canonical SMILES | COS(=O)(=O)[O-].[Na+] |
| Molecular Formula | CH3NaO4S |
| Wikipedia | sodium methyl sulfate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 134.081 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 1 |
| Complexity | 108.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Q A A 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 E g A A A A A A A A A A A A I C A A A A A A A A A A A A A D 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 | 74.8 |
| Monoisotopic Mass | 133.965 |
| Exact Mass | 133.965 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| 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 | 2 |
From Pubchem
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Organic sulfuric acids and derivatives |
| Subclass | Sulfuric acid esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Sulfuric acid monoesters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Alkyl sulfate - Sulfate-ester - Sulfuric acid monoester - Organic alkali metal salt - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic sodium salt - Organic salt - Organooxygen compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group). |
From ClassyFire