SODIUM NONOXYNOL SULFATE

General Information

Mainterm	SODIUM NONOXYNOL SULFATE
CAS Reg.No.(or other ID)	31631-25-1
Regnum

From www.fda.gov

Computed Descriptors

2D Structure
CID	18724656
IUPAC Name	sodium;2-(4-nonylphenoxy)ethyl sulfate
InChI	InChI=1S/C17H28O5S.Na/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);/q;+1/p-1
InChI Key	OHESZEZYDPDAIH-UHFFFAOYSA-M
Canonical SMILES	CCCCCCCCCC1=CC=C(C=C1)OCCOS(=O)(=O)[O-].[Na+]
Molecular Formula	C17H27NaO5S
Wikipedia	sodium nonoxynol-1 sulfate

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	366.448
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	13
Complexity	375.0
CACTVS Substructure Key Fingerprint	A A A D c e 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 A A A A A A A A A A A B A A A A G g A A 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	84.0
Monoisotopic Mass	366.148
Exact Mass	366.148
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

Taxonomic Classification

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Phenol ethers
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Phenol ethers
Alternative Parents	Alkyl aryl ethers Organic cations Hydrocarbon derivatives Organic oxides Organic sodium salts Alkyl sulfates Sulfuric acid monoesters
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Sulfuric acid monoester - Sulfate-ester - Alkyl sulfate - Sulfuric acid ester - Organic sulfuric acid or derivatives - Organic alkali metal salt - Ether - Organic salt - Organic sodium salt - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Organic oxide - Organic cation - 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