3-Sulfopropanediol - ≥95% , CAS No.10296-76-1

CAS: 10296-76-1 Cat. No.: S1362345 분자식: C₃H₈O₅S 분자량: 156.15 EC 번호: 233-668-9 PubChem CID: 112025

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

사양 및 순도

≥95%

보관 조건

Room temperature

배송

Normal

순수함

≥95%

이름과 식별자

• 정식 스마일: C(C(CS(=O)(=O)O)O)O
• IUPAC Name: 2,3-dihydroxypropane-1-sulfonic acid
• InChIKey: YPFUJZAAZJXMIP-UHFFFAOYSA-N
• INCHI: 1S/C3H8O5S/c4-1-3(5)2-9(6,7)8/h3-5H,1-2H2,(H,6,7,8)
• 이성체 SMILES: C(C(CS(=O)(=O)O)O)O
• PubChem CID: 112025
• 분자량: 156.15

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 분류 Organic sulfonic acids and derivatives
      • Subclass Organosulfonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 분류: Organic sulfonic acids and derivatives
• Subclass: Organosulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Organosulfonic acids
• Alternative Parents: Sulfonyls Alkanesulfonic acids Secondary alcohols 1,2-diols Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alkanesulfonic acid - Sulfonyl - Organosulfonic acid - Secondary alcohol - 1,2-diol - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organosulfur compound - Organooxygen compound - Alcohol - Aliphatic acyclic compound
• 설명: This compound belongs to the class of organic compounds known as organosulfonic acids. These are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom).
• External Descriptors: propane-1,2-diols - alkanesulfonic acid

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

화학 및 물리적 특성

• 분자량: 156.160 g/mol
• XLogP3: -2.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 156.009 Da
• Monoisotopic Mass: 156.009 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 154.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

참고 문헌

1. Hao Wu, Xuedong Jia, Hongyuan Guo, Jingbin Shi, Runying Chai, Yujue Feng, Suozhu Wu.  (2025)  Electrochemical sensor for rapid and ultrasensitive detection of the food additive propanediol in bread.  JOURNAL OF FOOD COMPOSITION AND ANALYSIS,      [PMID:] [10.1016/j.jfca.2025.108126]