SODIUM XYLENESULFONATE

General Information

Mainterm	SODIUM XYLENESULFONATE
CAS Reg.No.(or other ID)	1300-72-7
Regnum	175.105 176.170 176.180 178.1010

From www.fda.gov

Computed Descriptors

2D Structure
CID	23668192
IUPAC Name	sodium;3,4-dimethylbenzenesulfonate
InChI	InChI=1S/C8H10O3S.Na/c1-6-3-4-8(5-7(6)2)12(9,10)11;/h3-5H,1-2H3,(H,9,10,11);/q;+1/p-1
InChI Key	QUCDWLYKDRVKMI-UHFFFAOYSA-M
Canonical SMILES	CC1=C(C=C(C=C1)S(=O)(=O)[O-])C.[Na+]
Molecular Formula	C8H9NaO3S
Wikipedia	sodium O-xylene-4-sulfonate

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	208.207
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Complexity	245.0
CACTVS Substructure Key Fingerprint	A A A D c c B w M 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 A Q A A A A A D A C A W A A y A Y A A A A K A A i B C A H B C A E A g A A A I i B g A A I g I I C K A E R C A I A A g g A A I i A c A g I A O k A A A g A A Q A A A g A A E A A C A A A A A A A A A A A A = =
Topological Polar Surface Area	65.6
Monoisotopic Mass	208.017
Exact Mass	208.017
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	13
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	Benzenesulfonic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	p-Methylbenzenesulfonates
Alternative Parents	Organic cations Hydrocarbon derivatives Organic oxides Organic sodium salts 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Sulfonyls Organosulfonic acids o-Xylenes
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	P-methylbenzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - O-xylene - Xylene - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Organic alkali metal salt - Organic oxygen compound - Organosulfur compound - Organic salt - Organic sodium salt - Hydrocarbon derivative - Organic oxide - Organic cation - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as p-methylbenzenesulfonates. These are benzenesulfonic acids (or derivative thereof) carrying a methyl group at the para- position.

From ClassyFire