5,6-Dihydro-4-hydroxy-6-methyl-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-Dioxide - ≥95% , CAS No.120279-26-7

CAS: 120279-26-7 Cat. No.: D352422 Molecular Weight: 297.372 EC Number: 601-691-7

GRADE & PURITY ≥95%

Synonyms

AKOS015898688 | EX-A8006T | 5,6-Dihydro-4-hydroxy-6-methyl-4H-thieno(2,3-b)thiopyran-2-sulfonamide 7,7-dioxide | DTXSID80559768 | 5,6-Dihydro-4-hydroxy-6-methyl-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide | 4H-Thieno[2,3-b]thiopyran-2-sulfonamide,

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

AKOS015898688 | EX-A8006T | 5, 6-Dihydro-4-hydroxy-6-methyl-4H-thieno(2, 3-b)thiopyran-2-sulfonamide 7, 7-dioxide | DTXSID80559768 | 5, 6-Dihydro-4-hydroxy-6-methyl-4H-thieno[2, 3-b]thiopyran-2-sulfonamide 7, 7-dioxide | 4H-Thieno[2, 3-b]thiopyran-2-sulfonamide,

Specifications & Purity

≥95%

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

≥95%

Names and Identifiers

• Pubchem Sid: 504767627
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767627
• Canonical Smiles: CC1CC(C2=C(S1(=O)=O)SC(=C2)S(=O)(=O)N)O
• IUPAC Name: 4-hydroxy-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
• InChIKey: ZXSUWHJGLUHKPC-UHFFFAOYSA-N
• INCHI: 1S/C8H11NO5S3/c1-4-2-6(10)5-3-7(17(9,13)14)15-8(5)16(4,11)12/h3-4,6,10H,2H2,1H3,(H2,9,13,14)
• Isomeric SMILES: CC1CC(C2=C(S1(=O)=O)SC(=C2)S(=O)(=O)N)O
• Molecular Weight: 297.372
• Reaxy-Rn: 13504757
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13504757&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thiophenes
      • Subclass 2,3,5-trisubstituted thiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thiophenes
• Subclass: 2,3,5-trisubstituted thiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: 2,3,5-trisubstituted thiophenes
• Alternative Parents: Thiopyrans Organosulfonamides Sulfones Heteroaromatic compounds Aminosulfonyl compounds Secondary alcohols Organic oxides Organic nitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2,3,5-trisubstituted thiophene - Organosulfonic acid amide - Thiopyran - Sulfone - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Heteroaromatic compound - Secondary alcohol - Organic nitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Organic oxide - Alcohol - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 2,3,5-trisubstituted thiophenes. These are organic compounds containing a thiophene that is trisubstituted at the C-2, C3- and C5-positions.
• External Descriptors: Not available

Data sources

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

Chemical and Physical Properties

• Solubility: Ethanol (Slightly, Heated), Methanol (Slightly, Sonicated)
• Melt Point(°C): 194-196˚C
• Molecular Weight: 297.400 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 296.98 Da
• Monoisotopic Mass: 296.98 Da
• Topological Polar Surface Area: 160.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 502.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1