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

CAS: 10296-76-1 Cat. No.: S1362345 Formula: C₃H₈O₅S Molecular Weight: 156.15 EC Number: 233-668-9 PubChem CID: 112025

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: 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)
• Isomeric SMILES: C(C(CS(=O)(=O)O)O)O
• PubChem CID: 112025
• Molecular Weight: 156.15

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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