Sodium 3-(benzothiazol-2-ylthio)-1-propanesulfonate - technical grade, ≥90% , CAS No.49625-94-7

CAS: 49625-94-7 Cat. No.: S121969 Molecular Weight: 311.38 EC Number: 256-401-8 PubChem CID: 5073964

GRADE & PURITY Technical grade, ≥90%

Synonyms

ZPS | Sodium 3-(benzothiazol-2-ylthio)-1-propanesulfonate | AC-32133 | SCHEMBL565101 | FT-0639873 | sodium;3-(1,3-benzothiazol-2-ylsulfanyl)propane-1-sulfonate | 1-Propanesulfonic acid, 3-(2-benzothiazolylthio)-, sodium salt | A827777 | C10H10NNaO3S3 | W-

Storage

Room temperature

Shipped In

Normal

Overview

Sodium 3-(benzothiazol-2-ylthio)-1-propanesulfonate may be used in the chemical synthesis studies.

Specifications

Synonyms

ZPS | Sodium 3-(benzothiazol-2-ylthio)-1-propanesulfonate | AC-32133 | SCHEMBL565101 | FT-0639873 | sodium;3-(1, 3-benzothiazol-2-ylsulfanyl)propane-1-sulfonate | 1-Propanesulfonic acid, 3-(2-benzothiazolylthio)-, sodium salt | A827777 | C10H10NNaO3S3 | W-

Specifications & Purity

technical grade, ≥90%

Storage

Room temperature

Shipped In

Normal

Grade

Technical grade

Purity

≥90%

Names and Identifiers

• Pubchem Sid: 504763210
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763210
• Canonical Smiles: C1=CC=C2C(=C1)N=C(S2)SCCCS(=O)(=O)[O-].[Na+]
• IUPAC Name: sodium;3-(1,3-benzothiazol-2-ylsulfanyl)propane-1-sulfonate
• InChIKey: VRKNGZAPJYUNSN-UHFFFAOYSA-M
• INCHI: 1S/C10H11NO3S3.Na/c12-17(13,14)7-3-6-15-10-11-8-4-1-2-5-9(8)16-10;/h1-2,4-5H,3,6-7H2,(H,12,13,14);/q;+1/p-1
• Isomeric SMILES: C1=CC=C2C(=C1)N=C(S2)SCCCS(=O)(=O)[O-].[Na+]
• WGK Germany: 3
• PubChem CID: 5073964
• Molecular Weight: 311.38

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: Alkylarylthioethers Benzenoids Thiazoles Sulfonyls Organosulfonic acids Heteroaromatic compounds Alkanesulfonic acids Sulfenyl compounds Azacyclic compounds Organonitrogen compounds Organic sodium salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-benzothiazole - Aryl thioether - Alkylarylthioether - Benzenoid - Azole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Heteroaromatic compound - Organosulfonic acid - Sulfonyl - Thiazole - Alkanesulfonic acid - Azacycle - Organic alkali metal salt - Thioether - Sulfenyl compound - Organic sodium salt - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organic oxygen compound - Organonitrogen compound - Organic salt - Organic cation - 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
• Flash Point(°F): 230 °F
• Flash Point(°C): 110 °C
• Melt Point(°C): ≥320°C
• Molecular Weight: 311.400 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 310.972 Da
• Monoisotopic Mass: 310.972 Da
• Topological Polar Surface Area: 132.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 347.000
• 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: 2

XLogP3

References

1. Ruoqing Sun, Guanghui Zhou, Ying Liu, Haiguang Gao, Juan Xu, Jianyu Cao, Yonggang Wang.  (2026)  Nanostructured Copper@Carbon Fiber Composite as an Advanced Anode Catalyst in High-Performance Aqueous Viologen Flow Batteries.  ACS Sustainable Chemistry & Engineering,      [PMID:] [10.1021/acssuschemeng.5c12173]