DISODIUM DIHEXADECYLPHENOXYBENZENEDISULFONATE

General Information

Mainterm	DISODIUM DIHEXADECYLPHENOXYBENZENEDISULFONATE
CAS Reg.No.(or other ID)	70191-76-3
Regnum

From www.fda.gov

Computed Descriptors

2D Structure
CID	73556608
IUPAC Name	disodium;5-hexadecyl-2-(4-hexadecyl-2-sulfonatophenoxy)benzenesulfonate
InChI	InChI=1S/C44H74O7S2.2Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39-33-35-41(43(37-39)52(45,46)47)51-42-36-34-40(38-44(42)53(48,49)50)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h33-38H,3-32H2,1-2H3,(H,45,46,47)(H,48,49,50);;/q;2*+1/p-2
InChI Key	ROCJIKGNUXPCCB-UHFFFAOYSA-L
Canonical SMILES	CCCCCCCCCCCCCCCCC1=CC(=C(C=C1)OC2=C(C=C(C=C2)CCCCCCCCCCCCCCCC)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
Molecular Formula	C44H72Na2O7S2

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	823.153
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	32
Complexity	958.0
CACTVS Substructure Key Fingerprint	A A A D c f B 8 O D B g 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 Q A A A A A D A S A 2 A A y B 4 A A B A K A A i B C A H B C C E A g I A A I i B o 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 I A A A g A A A I A B A A A E A A A B A A A A A A A A A A A = =
Topological Polar Surface Area	140.0
Monoisotopic Mass	822.451
Exact Mass	822.451
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	55
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	Phenoxy compounds Phenol ethers Organic cations Hydrocarbon derivatives Organic oxides Organic sodium salts Benzenesulfonic acids and derivatives 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Sulfonyls Organosulfonic acids Diarylethers
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Diphenylether - Diaryl ether - Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Phenoxy compound - Phenol ether - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Ether - Organic alkali metal salt - Organic sodium salt - Organic oxygen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organic oxide - Organic salt - 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