1,3-Benzothiazole-6-sulfonyl chloride - ≥96% , CAS No.181124-40-3

CAS: 181124-40-3 Cat. No.: B182242 Molecular Weight: 233.7 EC Number: 683-346-0

GRADE & PURITY ≥96%

Synonyms

STL553541 | J-503873 | 1,3-benzothiazole-6-sulfonylchloride | AMY14495 | A812592 | MFCD03086100 | 1,3-benzothiazol-6-sulfonyl chloride | 6-Benzothiazolesulfonyl chloride | SY023466 | AS-30681 | SCHEMBL742714 | 6-Chlorosulfonylbenzothiazole | BBL100190 | P

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

STL553541 | J-503873 | 1, 3-benzothiazole-6-sulfonylchloride | AMY14495 | A812592 | MFCD03086100 | 1, 3-benzothiazol-6-sulfonyl chloride | 6-Benzothiazolesulfonyl chloride | SY023466 | AS-30681 | SCHEMBL742714 | 6-Chlorosulfonylbenzothiazole | BBL100190 | P

Specifications & Purity

≥96%

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

≥96%

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C=C1S(=O)(=O)Cl)SC=N2
• IUPAC Name: 1,3-benzothiazole-6-sulfonyl chloride
• InChIKey: XQOLJTWXFUSVOR-UHFFFAOYSA-N
• INCHI: 1S/C7H4ClNO2S2/c8-13(10,11)5-1-2-6-7(3-5)12-4-9-6/h1-4H
• Isomeric SMILES: C1=CC2=C(C=C1S(=O)(=O)Cl)SC=N2
• Molecular Weight: 233.7
• Reaxy-Rn: 9551683
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9551683&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazoles
• Alternative Parents: Benzenoids Thiazoles Sulfonyls Sulfonyl chlorides Organosulfonic acids and derivatives Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-benzothiazole - Benzenoid - Azole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl chloride - Sulfonyl halide - Sulfonyl - Thiazole - Heteroaromatic compound - Azacycle - Organosulfur compound - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
• 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

• Sensitivity: Moisture sensitive
• Molecular Weight: 233.700 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 232.937 Da
• Monoisotopic Mass: 232.937 Da
• Topological Polar Surface Area: 83.700 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 287.000
• 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