ALPHA-(P-NONYLPHENYL)-OMEGA-HYDROXYPOLY (OXYETHYLENE) SULFATE, AMMONIUM SALT
General Information
| Mainterm | ALPHA-(P-NONYLPHENYL)-OMEGA-HYDROXYPOLY (OXYETHYLENE) SULFATE, AMMONIUM SALT |
| CAS Reg.No.(or other ID) | 31691-97-1 |
| Regnum |
175.105 176.180 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 169348 |
| IUPAC Name | azanium;2-(4-nonylphenoxy)ethyl sulfate |
| InChI | InChI=1S/C17H28O5S.H3N/c1-2-3-4-5-6-7-8-9-16-10-12-17(13-11-16)21-14-15-22-23(18,19)20;/h10-13H,2-9,14-15H2,1H3,(H,18,19,20);1H3 |
| InChI Key | RMCWGZGQNDVYCY-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCCCCC1=CC=C(C=C1)OCCOS(=O)(=O)[O-].[NH4+] |
| Molecular Formula | C17H31NO5S |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 361.497 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 12 |
| Complexity | 356.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B 6 O 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 | 85.0 |
| Monoisotopic Mass | 361.192 |
| Exact Mass | 361.192 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| 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