1,3-Propanediol cyclic sulfate - ≥98% , CAS No.1073-05-8

CAS: 1073-05-8 Cat. No.: P120337 Molecular Weight: 138.14 EC Number: 214-022-5

GRADE & PURITY ≥98%

Synonyms

1,3,2lambda-dioxathiane-2,2-dione | MFCD00801144 | CID 16218650 | BRN 0774775 | D4427 | W-108753 | 1,3,2-DIOXATHIANE2,2-DIOXIDE | BS-30033 | PROPYLENE SULPHATE, 1,3- | Q27290765 | F20412 | 1,3,2-dioxathiane-2,2-dione | EINECS 214-022-5 | SY052762 | 1,3-Pr

Storage

Room temperature,Argon charged,Cool

Shipped In

Normal

Overview

Bacillus sp. CCZU11-1 catalyzed biotransformation of 1,3-propanediol cyclic sulfate (1,3-PDS) and its derivatives has been proposed. It can undergo biocatalyzed transformation to diols by Rhodococcus sp.
Application
1,3-Propanediol cyclic sulfate may be used for the synthesis of substituted (p-aminostyryl)-1-(3-sulfooxypropyl)pyridinium (ASSP) inner salts.

Specifications

Synonyms

1, 3, 2lambda-dioxathiane-2, 2-dione | MFCD00801144 | CID 16218650 | BRN 0774775 | D4427 | W-108753 | 1, 3, 2-DIOXATHIANE2, 2-DIOXIDE | BS-30033 | PROPYLENE SULPHATE, 1, 3- | Q27290765 | F20412 | 1, 3, 2-dioxathiane-2, 2-dione | EINECS 214-022-5 | SY052762 | 1, 3-Pr

Specifications & Purity

≥98%

Storage

Room temperature, Argon charged, Cool

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488184559
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184559
• Canonical Smiles: C1COS(=O)(=O)OC1
• IUPAC Name: 1,3,2-dioxathiane 2,2-dioxide
• InChIKey: OQYOVYWFXHQYOP-UHFFFAOYSA-N
• INCHI: 1S/C3H6O4S/c4-8(5)6-2-1-3-7-8/h1-3H2
• Isomeric SMILES: C1COS(=O)(=O)OC1
• WGK Germany: 3
• RTECS: TY4560000
• Molecular Weight: 138.14
• Reaxy-Rn: 774775
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=774775&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic sulfuric acids and derivatives
      • Subclass Sulfuric acid esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic sulfuric acids and derivatives
• Subclass: Sulfuric acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfuric acid diesters
• Alternative Parents: Dioxathiolanes Alkyl sulfates Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Sulfuric acid diester - Alkyl sulfate - Dioxathiolane - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfuric acid diesters. These are organic compounds containing the sulfuric acid diester functional group with the generic structure ROS(OR')(=O)=O, (R,R'=organyl group).
• 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

• Melt Point(°C): 58-62°C
• Molecular Weight: 138.140 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 137.999 Da
• Monoisotopic Mass: 137.999 Da
• Topological Polar Surface Area: 61.000 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 141.000
• 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. Bo Pang, Fujun Cui, Wanting Chen, Xiaozhou Wang, Ruohan Du, Xuemei Wu, Xiaoming Yan, Yan Dai, Gaohong He.  (2022)  Construction of hierarchical proton sieving-conductive channels in sulfated UIO-66 grafted polybenzimidazole ion conductive membrane for vanadium redox flow battery.  JOURNAL OF POWER SOURCES,      [PMID:] [10.1016/j.jpowsour.2022.231132]

2. Bo Pang, Qi Zhang, Xiaoming Yan, Xiaozhou Wang, Wanting Chen, Ruohan Du, Xuemei Wu, Minggang Guo, Gaohong He, Fujun Cui.  (2021)  Superior acidic sulfate ester group based high conductive membrane for vanadium redox flow battery.  JOURNAL OF POWER SOURCES,      [PMID:] [10.1016/j.jpowsour.2021.230203]