2-(Tosyloxy)acetic Acid - ≥97% , CAS No.39794-77-9

CAS: 39794-77-9 Cat. No.: T135501 Molecular Weight: 230.23 Beilstein Registry Number: 11(3)255 EC Number: 678-330-5 PubChem CID: 226266

COA

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2-(Tosyloxy)acetic Acid - ≥97% CAS No(39794-77-9) by Aladdin Scientific

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AVAILABLE TO ORDER

GRADE & PURITY ≥97%

Synonyms

SCHEMBL1994912 | 2-(p-Toluenesulfonyloxy)acetic Acid | NCGC00096336-01 | 2-(Tosyloxy)acetic acid | NCI60_001269 | AM62356 | NCI16555 | TosylglycolicAcid | 2-[(4-methylbenzenesulfonyl)oxy]acetic acid | {[(4-methylphenyl)sulfonyl]oxy}acetic acid | AKOS01594

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications Names and Identifiers Documentation Advanced Data Taxonomic Classification 3D Structure Associated Targets(Human) Mechanisms of Action Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Solution Calculators Reviews

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Why this grade

≥97% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

🌡

Storage & shipping

Argon charged,Room temperature Ships Normal Check lot-specific COA for exact specifications.

📋

Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

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Literature proof

Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Specifications

Synonyms

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

Pubchem Sid	488188766
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/488188766
Canonical Smiles	CC1=CC=C(C=C1)S(=O)(=O)OCC(=O)O
IUPAC Name	2-(4-methylphenyl)sulfonyloxyacetic acid
InChIKey	NSORSORRXHLKQV-UHFFFAOYSA-N
INCHI	1S/C9H10O5S/c1-7-2-4-8(5-3-7)15(12,13)14-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
Isomeric SMILES	CC1=CC=C(C=C1)S(=O)(=O)OCC(=O)O
PubChem CID	226266
Molecular Weight	230.23
Beilstein	11(3)255
Reaxy-Rn	2417772

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

Look up COA →

📊 Datasheet

Quick-reference summary of product specifications and applications.

View datasheet →

🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

View spec sheet →

Advanced Data

Taxonomic Classification

Taxonomy Tree

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

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzenesulfonic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Benzenesulfonate esters
Alternative Parents	p-Methylbenzenesulfonates Tosyl compounds Benzenesulfonyl compounds Arylsulfonic acids and derivatives Organosulfonic acid esters Sulfonyls Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzenesulfonate ester - P-methylbenzenesulfonate - Tosyl compound - Arylsulfonic acid or derivatives - Benzenesulfonyl group - Toluene - Organosulfonic acid ester - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organooxygen compound - Carbonyl group - Organic oxygen compound - Organosulfur compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzenesulfonate esters. These are arenesulfonate esters that result from the formal condensation of the hydroxy group of an alcohol, enol, phenol or heteroarenol with benzenesulfonic acid.
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

3D Structure

Associated Targets(Human)

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

A498 (42825 Activities)

Lot Number	Certificate Type	Date	Item
D23081504	Certificate of Analysis	Jan 15, 2025	T135501
D23081521	Certificate of Analysis	Jan 15, 2025	T135501
D23081564	Certificate of Analysis	Jan 15, 2025	T135501
D23081568	Certificate of Analysis	Jan 15, 2025	T135501
D23081574	Certificate of Analysis	Jan 15, 2025	T135501
D23081604	Certificate of Analysis	Jan 15, 2025	T135501
D23081664	Certificate of Analysis	Jan 15, 2025	T135501
D23081679	Certificate of Analysis	Jan 15, 2025	T135501

Sensitivity	Moisture Sensitive
Melt Point(°C)	138.0-142.0°C
Molecular Weight	230.240 g/mol
XLogP3	1.200
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	230.025 Da
Monoisotopic Mass	230.025 Da
Topological Polar Surface Area	89.100 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	308.000
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