N-(4-Methoxybenzyl)-1,3-propanesultam - ≥95% , CAS No.158089-76-0

CAS: 158089-76-0 Cat. No.: N181798 Molecular Weight: 241.3

GRADE & PURITY ≥95%

Synonyms

2-(4-Methoxybenzyl)isothiazolidine 1,1-dioxide | BS-21583 | 2-[(4-Methoxyphenyl)methyl]-1lambda~6~,2-thiazolidine-1,1-dione | 2-[(4-methoxyphenyl)methyl]-1,2-thiazolidine 1,1-dioxide | MFCD09972135 | 2-[(4-methoxyphenyl)methyl]-1,2-thiazolidine-1,1-dione

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2-(4-Methoxybenzyl)isothiazolidine 1, 1-dioxide | BS-21583 | 2-[(4-Methoxyphenyl)methyl]-1lambda~6~, 2-thiazolidine-1, 1-dione | 2-[(4-methoxyphenyl)methyl]-1, 2-thiazolidine 1, 1-dioxide | MFCD09972135 | 2-[(4-methoxyphenyl)methyl]-1, 2-thiazolidine-1, 1-dione

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)CN2CCCS2(=O)=O
• IUPAC Name: 2-[(4-methoxyphenyl)methyl]-1,2-thiazolidine 1,1-dioxide
• InChIKey: YINIRYHLSTVCHU-UHFFFAOYSA-N
• INCHI: 1S/C11H15NO3S/c1-15-11-5-3-10(4-6-11)9-12-7-2-8-16(12,13)14/h3-6H,2,7-9H2,1H3
• Isomeric SMILES: COC1=CC=C(C=C1)CN2CCCS2(=O)=O
• Molecular Weight: 241.3
• Reaxy-Rn: 8619154
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8619154&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Gamma sultams Alkyl aryl ethers Organosulfonamides Organic sulfonamides Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Anisole - Methoxybenzene - Alkyl aryl ether - Gamma-sultam - Monocyclic benzene moiety - Organic sulfonic acid amide - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Azacycle - Ether - Organoheterocyclic compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• 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

• Molecular Weight: 241.310 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 241.077 Da
• Monoisotopic Mass: 241.077 Da
• Topological Polar Surface Area: 55.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 315.000
• 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

References

1. Tiantian Si, Jilong Zhao, Jie Li, Guoying Zhang, Shuai Wang, Yong Guo, Xiaojing Liang, Yong Yang, Rong Rong.  (2024)  Pore size adjustment strategy for the fabrication of Zr-based metal–organic frameworks composites as carrier for in-situ capture and separation of active ingredients.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2024.111339]