SODIUM N-ALKYLBENZENESULFONATE
General Information
| Mainterm | SODIUM N-ALKYLBENZENESULFONATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 8046-53-5 |
| Regnum |
175.105 173.315 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 517327 |
| IUPAC Name | sodium;benzenesulfonate |
| InChI | InChI=1S/C6H6O3S.Na/c7-10(8,9)6-4-2-1-3-5-6;/h1-5H,(H,7,8,9);/q;+1/p-1 |
| InChI Key | MZSDGDXXBZSFTG-UHFFFAOYSA-M |
| Canonical SMILES | C1=CC=C(C=C1)S(=O)(=O)[O-].[Na+] |
| Molecular Formula | C6H5NaO3S |
| Wikipedia | sodium benzenesulfonate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 180.153 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Complexity | 188.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B g M 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 w A A A A A A A A A A A B A A A A G A Q A A A A A C A C A U A A w A Y A A A A K A A C B C A H B C A E A g A A A I i B g A A I g I I C K A E R C A I A A g g A A I i 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 = = |
| Topological Polar Surface Area | 65.6 |
| Monoisotopic Mass | 179.986 |
| Exact Mass | 179.986 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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 | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzenesulfonic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzenesulfonic acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Organic alkali metal salt - Organic oxide - Organosulfur compound - Organic oxygen compound - Hydrocarbon derivative - Organic salt - Organic sodium salt - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring. |
From ClassyFire