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3-Methylsulfonylphenylacetic Acid - ≥97%, high purity , CAS No.1877-64-1

COA

Grade & Purity:

≥97%

Cas Number: 1877-64-1
Molecular Weight: 214.24
PubChem CID: 2761035

In stock

Item Number

M700436

Grouped product items
SKU	Size	Availability	Price
M700436-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$56.90
M700436-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$80.90
M700436-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$217.90
M700436-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$783.90

Taxonomic Classification

Taxonomy Tree

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

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzenesulfonyl compounds
Intermediate Tree Nodes	Not available
Direct Parent	Benzenesulfonyl compounds
Alternative Parents	Sulfones Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzenesulfonyl group - Sulfonyl - Sulfone - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl 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	2-(3-methylsulfonylphenyl)acetic acid
INCHI	InChI=1S/C9H10O4S/c1-14(12,13)8-4-2-3-7(5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChIKey	RUGDYDBEYAHJCD-UHFFFAOYSA-N
Smiles	CS(=O)(=O)C1=CC=CC(=C1)CC(=O)O
Isomeric SMILES	CS(=O)(=O)C1=CC=CC(=C1)CC(=O)O
PubChem CID	2761035
Molecular Weight	214.24

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

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

Analytical Chart:

Chemical and Physical Properties

Melt Point(°C)	95-98°
Molecular Weight	214.240 g/mol
XLogP3	0.100
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	214.03 Da
Monoisotopic Mass	214.03 Da
Topological Polar Surface Area	79.800 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	301.000
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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