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2-(1,1-dioxo-1λ⁶-thietan-3-yl)acetic acid - ≥97% , CAS No.1394319-63-1
AVAILABLE TO ORDER
GRADE & PURITY ≥97%
Storage
Store at 2-8°C
Shipped In
Wet ice
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Why this grade
≥97% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Storage & shipping
Store at 2-8°C Ships Wet ice 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.
Literature proof
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Specifications
Specifications & Purity
≥97%
Storage
Store at 2-8°C
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
Purity
≥97%
Names and Identifiers
| Canonical Smiles | C1C(CS1(=O)=O)CC(=O)O |
|---|---|
| IUPAC Name | 2-(1,1-dioxothietan-3-yl)acetic acid |
| InChIKey | HHHLEQUHLBHPAI-UHFFFAOYSA-N |
| INCHI | 1S/C5H8O4S/c6-5(7)1-4-2-10(8,9)3-4/h4H,1-3H2,(H,6,7) |
| Isomeric SMILES | C1C(CS1(=O)=O)CC(=O)O |
| PubChem CID | 71669232 |
| Molecular Weight | 164.18 |
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 →🔬 Specification Sheet
Full quality attributes and acceptance criteria for this grade.
View spec sheet →Advanced Data
Taxonomic Classification
Taxonomy Tree
- Kingdom Organic compounds
- Superclass Organosulfur compounds
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Sulfonyls |
| Subclass | Sulfones |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Sulfones |
| Alternative Parents | Thietanes Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Sulfone - Thietane - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid - 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 sulfones. These are compounds containing a sulfonyl group( which as the general structure RS(=O)2R' (R,R' =alkyl, aryl)) attached to two carbon atoms. |
| External Descriptors | Not available |
3D Structure
Interactive Chemical Structure Model
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
| Molecular Weight | 164.180 g/mol |
|---|---|
| XLogP3 | -0.900 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Exact Mass | 164.014 Da |
| Monoisotopic Mass | 164.014 Da |
| Topological Polar Surface Area | 79.800 Ų |
| Heavy Atom Count | 10 |
| Formal Charge | 0 |
| Complexity | 223.000 |
| 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 |
Solution Calculators
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