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3-((2，3，5，6-Tetramethylphenyl)sulfonamido)benzoicacid - ≥97%, high purity , CAS No.838818-53-4

COA

Grade & Purity:

≥97%

Cas Number: 838818-53-4
PubChem CID: 2242903

In stock

Item Number

S699749

Grouped product items
SKU	Size	Availability	Price	Qty
S699749-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$44.90
S699749-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$173.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Sulfanilides

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Sulfanilides
Intermediate Tree Nodes	Not available
Direct Parent	Sulfanilides
Alternative Parents	Benzenesulfonamides Benzoic acids Benzenesulfonyl compounds Benzoyl derivatives Organosulfonamides Aminosulfonyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzenesulfonamide - Sulfanilide - Benzoic acid or derivatives - Benzoic acid - Benzenesulfonyl group - Benzoyl - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

IUPAC Name	3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]benzoic acid
INCHI	InChI=1S/C17H19NO4S/c1-10-8-11(2)13(4)16(12(10)3)23(21,22)18-15-7-5-6-14(9-15)17(19)20/h5-9,18H,1-4H3,(H,19,20)
InChIKey	YLYTXIQORGJGNT-UHFFFAOYSA-N
Smiles	CC1=CC(=C(C(=C1C)S(=O)(=O)NC2=CC=CC(=C2)C(=O)O)C)C
Isomeric SMILES	CC1=CC(=C(C(=C1C)S(=O)(=O)NC2=CC=CC(=C2)C(=O)O)C)C
PubChem CID	2242903

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	333.400 g/mol
XLogP3	3.400
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	333.103 Da
Monoisotopic Mass	333.103 Da
Topological Polar Surface Area	91.900 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	513.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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