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4-(3-tosyl-2-(tosylmethyl)propanoyl)benzoic acid - ≥97%, high purity , CAS No.124243-00-1

COA

Grade & Purity:

≥97%

Cas Number: 124243-00-1
Molecular Weight: 500.6
MDL number: MFCD28142486
PubChem CID: 6420086

In stock

Item Number

P768605

Grouped product items
SKU	Size	Availability	Price	Qty
P768605-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$398.90
P768605-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$617.90

Basic Description

Specifications & Purity	≥97%
Storage Temp	Store at 2-8°C,Desiccated
Shipped In	Wet ice This product requires cold chain shipping. Ground and other economy services are not available.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic oxygen compounds
  - Class Organooxygen compounds
    - Subclass Carbonyl compounds
      - Level5 Ketones
        Level6 Aryl ketones
        Level7 Phenylketones
        Level8 Alkyl-phenylketones

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Carbonyl compounds
Intermediate Tree Nodes	Ketones - Aryl ketones - Phenylketones
Direct Parent	Alkyl-phenylketones
Alternative Parents	Tosyl compounds Benzoic acids Benzenesulfonyl compounds Benzoyl derivatives Aryl alkyl ketones Sulfones Carboxylic acids Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Alkyl-phenylketone - Tosyl compound - Benzoic acid or derivatives - Benzenesulfonyl group - Benzoic acid - Benzoyl - Aryl alkyl ketone - Toluene - Monocyclic benzene moiety - Benzenoid - Sulfonyl - Sulfone - Carboxylic acid - Carboxylic acid derivative - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
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	4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoic acid
INCHI	InChI=1S/C25H24O7S2/c1-17-3-11-22(12-4-17)33(29,30)15-21(16-34(31,32)23-13-5-18(2)6-14-23)24(26)19-7-9-20(10-8-19)25(27)28/h3-14,21H,15-16H2,1-2H3,(H,27,28)
InChIKey	HGOBHXGITKMPPL-UHFFFAOYSA-N
Smiles	CC1=CC=C(C=C1)S(=O)(=O)CC(CS(=O)(=O)C2=CC=C(C=C2)C)C(=O)C3=CC=C(C=C3)C(=O)O
Isomeric SMILES	CC1=CC=C(C=C1)S(=O)(=O)CC(CS(=O)(=O)C2=CC=C(C=C2)C)C(=O)C3=CC=C(C=C3)C(=O)O
PubChem CID	6420086
Molecular Weight	500.6

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	500.600 g/mol
XLogP3	3.700
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	9
Exact Mass	500.096 Da
Monoisotopic Mass	500.096 Da
Topological Polar Surface Area	139.000 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	851.000
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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