Methyl 3-Sulfolene-3-carboxylate - ≥98%(HPLC) , CAS No.67488-50-0

CAS: 67488-50-0 Cat. No.: M136820 Molecular Weight: 176.19 Beilstein Registry Number: 18(5)6,58

COA

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Methyl 3-Sulfolene-3-carboxylate - ≥98%(HPLC) CAS No(67488-50-0) by Aladdin Scientific

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AVAILABLE TO ORDER

GRADE & PURITY ≥98%(HPLC)

Synonyms

Storage

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

≥98%(HPLC) for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

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Storage & shipping

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

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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

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

Pubchem Sid	488189650
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/488189650
Canonical Smiles	COC(=O)C1=CCS(=O)(=O)C1
IUPAC Name	methyl 1,1-dioxo-2,5-dihydrothiophene-3-carboxylate
InChIKey	YHHZABJZHHCDNW-UHFFFAOYSA-N
INCHI	1S/C6H8O4S/c1-10-6(7)5-2-3-11(8,9)4-5/h2H,3-4H2,1H3
Isomeric SMILES	COC(=O)C1=CCS(=O)(=O)C1
WGK Germany	3
Molecular Weight	176.19
Beilstein	18(5)6,58
Reaxy-Rn	1368581
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1368581&ln=

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 Organoheterocyclic compounds
  - Class Dihydrothiophenes

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Dihydrothiophenes
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Dihydrothiophenes
Alternative Parents	Sulfones Methyl esters Enoate esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	Alpha,beta-unsaturated carboxylic ester - Enoate ester - Methyl ester - Sulfone - 2,5-dihydrothiophene - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as dihydrothiophenes. These are compounds containing a dihydrothiophene moiety, which is a thiophene derivative with only one double bond.
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)

A498 (42825 Activities)

Lot Number	Certificate Type	Date	Item
I2008114	Certificate of Analysis	Apr 15, 2026	M136820
B23101009	Certificate of Analysis	Oct 30, 2025	M136820
B2310989	Certificate of Analysis	Oct 30, 2025	M136820
B2310995	Certificate of Analysis	Oct 30, 2025	M136820
B2311030	Certificate of Analysis	Oct 30, 2025	M136820
L2121222	Certificate of Analysis	Oct 09, 2024	M136820
B23101007	Certificate of Analysis	Feb 17, 2023	M136820
H2505051	Certificate of Analysis	Feb 17, 2023	M136820
I2319443	Certificate of Analysis	Dec 14, 2022	M136820
I2319460	Certificate of Analysis	Dec 14, 2022	M136820

Solubility	Soluble in methanol
Melt Point(°C)	63.0 to 67.0 °C
Molecular Weight	176.190 g/mol
XLogP3	-0.600
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	176.014 Da
Monoisotopic Mass	176.014 Da
Topological Polar Surface Area	68.800 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	293.000
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