METHYL ORANGE
General Information
| Mainterm | METHYL ORANGE |
| CAS Reg.No.(or other ID) | 547-58-0 |
| Regnum |
175.390 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 23673835 |
| IUPAC Name | sodium;4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate |
| InChI | InChI=1S/C14H15N3O3S.Na/c1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(10-6-12)21(18,19)20;/h3-10H,1-2H3,(H,18,19,20);/q;+1/p-1 |
| InChI Key | STZCRXQWRGQSJD-UHFFFAOYSA-M |
| Canonical SMILES | CN(C)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)S(=O)(=O)[O-].[Na+] |
| Molecular Formula | C14H14N3NaO3S |
| Wikipedia | Methyl orange |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 327.334 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 4 |
| Complexity | 448.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B z 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 Y A A A A A A A A A A B Q A A A H A Q I A A A A C A i B U A Q y w Y M A A A K C A C R C Q H D C A E A h A g A I i B g I Z I g I I C L A k Z G E I A h g g A B I y A c Q A A A A A A S A A A A A A A A A C Q A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 93.5 |
| Monoisotopic Mass | 327.065 |
| Exact Mass | 327.065 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| 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 | Organoheterocyclic compounds |
| Class | Azobenzenes |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Azobenzenes |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Azobenzene - Benzenesulfonate - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Benzenesulfonyl group - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Benzenoid - Monocyclic benzene moiety - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Azo compound - Tertiary amine - Organic alkali metal salt - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic sodium salt - Amine - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organic zwitterion - Organic salt - Organic nitrogen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as azobenzenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to a benzene ring. |
From ClassyFire