DISODIUM DIDODECYLPHENOXYBENZENEDISULFONATE

General Information

Mainterm	DISODIUM DIDODECYLPHENOXYBENZENEDISULFONATE
CAS Reg.No.(or other ID)	25167-32-2
Regnum

From www.fda.gov

Computed Descriptors

2D Structure
CID	56841880
IUPAC Name	sodium;2-dodecyl-3-(2-dodecyl-3-sulfophenoxy)benzenesulfonate
InChI	InChI=1S/C36H58O7S2.Na/c1-3-5-7-9-11-13-15-17-19-21-25-31-33(27-23-29-35(31)44(37,38)39)43-34-28-24-30-36(45(40,41)42)32(34)26-22-20-18-16-14-12-10-8-6-4-2;/h23-24,27-30H,3-22,25-26H2,1-2H3,(H,37,38,39)(H,40,41,42);/q;+1/p-1
InChI Key	KCNGRVZRDYPLIV-UHFFFAOYSA-M
Canonical SMILES	CCCCCCCCCCCCC1=C(C=CC=C1S(=O)(=O)O)OC2=C(C(=CC=C2)S(=O)(=O)[O-])CCCCCCCCCCCC.[Na+]
Molecular Formula	C36H57NaO7S2

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	688.955
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	26
Complexity	948.0
CACTVS Substructure Key Fingerprint	A A A D c f B 8 O C 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 C A A A D A S A 2 A A y B 4 A A B I K A A i B C A H B C C E A g I A A I i B g 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 B A A M A A A A A A A I A B g A A A A A A A A A A A = =
Topological Polar Surface Area	138.0
Monoisotopic Mass	688.344
Exact Mass	688.344
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	46
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	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