SODIUM ETHYLENE ETHER OF NONYLPHENOL SULFATE

General Information

Mainterm	SODIUM ETHYLENE ETHER OF NONYLPHENOL SULFATE
CAS Reg.No.(or other ID)	9014-90-8
Regnum	175.105

From www.fda.gov

Computed Descriptors

2D Structure
CID	5463920
IUPAC Name	sodium;1-nonyl-2-(2-nonylphenoxy)benzene;sulfate
InChI	InChI=1S/C30H46O.Na.H2O4S/c1-3-5-7-9-11-13-15-21-27-23-17-19-25-29(27)31-30-26-20-18-24-28(30)22-16-14-12-10-8-6-4-2;;1-5(2,3)4/h17-20,23-26H,3-16,21-22H2,1-2H3;;(H2,1,2,3,4)/q;+1;/p-2
InChI Key	ZZMDMGNQUXYKQX-UHFFFAOYSA-L
Canonical SMILES	CCCCCCCCCC1=CC=CC=C1OC2=CC=CC=C2CCCCCCCCC.[O-]S(=O)(=O)[O-].[Na+]
Molecular Formula	C30H46NaO5S-
Wikipedia	sodium nonoxynol-1 sulfate

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	541.743
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	18
Complexity	418.0
CACTVS Substructure Key Fingerprint	A A A D c f B 4 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 w Y A A A A A A A A A A B Q A A A G g A A A A A A D A S A m A A 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 M J i K E M R q C O C C k w B E I q A e A w O A O A A A A A A A I A A A A A A A A A B A A A A A A A A A A A A = =
Topological Polar Surface Area	97.9
Monoisotopic Mass	541.296
Exact Mass	541.296
Compound Is Canonicalized	True
Formal Charge	-1
Heavy Atom Count	37
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	3

From Pubchem

Taxonomic Classification

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Diphenylethers
Intermediate Tree Nodes	Not available
Direct Parent	Diphenylethers
Alternative Parents	Organic sulfuric acids and derivatives Phenol ethers Organic cations Hydrocarbon derivatives Organic oxides Organic sodium salts Phenoxy compounds Organic sulfate salts Diarylethers
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Diphenylether - Diaryl ether - Phenoxy compound - Phenol ether - Organic sulfate salt - Organic sulfuric acid or derivatives - Ether - Organic alkali metal salt - Organic oxygen compound - Organic oxide - Organic salt - Organic sodium salt - Organooxygen compound - Hydrocarbon derivative - Organic cation - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.

From ClassyFire