ALPHA-(P-NONYLPHENYL)-OMEGA-HYDROXYPOLY(OXYETHYLENE) (4 MOLES) SULFATE, AMMONIUM SALT
General Information
| Mainterm | ALPHA-(P-NONYLPHENYL)-OMEGA-HYDROXYPOLY(OXYETHYLENE) (4 MOLES) SULFATE, AMMONIUM SALT |
| CAS Reg.No.(or other ID) | 30416-77-4 |
| Regnum |
178.3400 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 24778 |
| IUPAC Name | azanium;2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethyl sulfate |
| InChI | InChI=1S/C23H40O8S.H3N/c1-2-3-4-5-6-7-8-9-22-10-12-23(13-11-22)30-20-18-28-16-14-27-15-17-29-19-21-31-32(24,25)26;/h10-13H,2-9,14-21H2,1H3,(H,24,25,26);1H3 |
| InChI Key | XMRUJYGYYCLRGJ-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCCCCC1=CC=C(C=C1)OCCOCCOCCOCCOS(=O)(=O)[O-].[NH4+] |
| Molecular Formula | C23H43NO8S |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 493.656 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 21 |
| Complexity | 487.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 6 P 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 w A A A A A A A A A A A B A A A A G g A Q A A A A D A S g m A I y B o A A B A C A A i B C A D A C C A A g I A A I i A A G C I g N J i K E M R q C O C C k w B E K q A e A w O A O I A A A A A A A A A B A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 113.0 |
| Monoisotopic Mass | 493.271 |
| Exact Mass | 493.271 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 33 |
| 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 | Phenol ethers |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenol ethers |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Sulfuric acid monoester - Sulfuric acid ester - Alkyl sulfate - Sulfate-ester - Organic sulfuric acid or derivatives - Dialkyl ether - Ether - Organooxygen compound - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic salt - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. |
From ClassyFire