3-[Bis(2-hydroxyethyl)amino]-2-hydroxypropanesulfonic acid (DIPSO) - BioReagent,≥98%(T),pH 4.0-5.5 (20 °C, 0.1 M in H2O) , CAS No.68399-80-4

CAS: 68399-80-4 Cat. No.: D755523 Molecular Weight: 243.27 Beilstein Registry Number: 2105454 EC Number: 269-992-2

GRADE & PURITY BioReagent, ≥98%(T), pH 4.0-5.5 (20 °C, 0.1 M in H2O)

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

BioReagent, ≥98%(T), pH 4.0-5.5 (20 °C, 0.1 M in H2O)

Useful PH Range

7.0-8.2

Storage

Room temperature

Shipped In

Normal

Grade

BioReagent

Purity

≥98%(T)

Names and Identifiers

• PH: 4.0-5.5 (20 °C, 0.1 M in H 2 O)
• Canonical Smiles: C(CO)N(CCO)CC(CS(=O)(=O)O)O
• IUPAC Name: 3-[bis(2-hydroxyethyl)amino]-2-hydroxypropane-1-sulfonic acid
• InChIKey: XCBLFURAFHFFJF-UHFFFAOYSA-N
• INCHI: 1S/C7H17NO6S/c9-3-1-8(2-4-10)5-7(11)6-15(12,13)14/h7,9-11H,1-6H2,(H,12,13,14)
• Isomeric SMILES: C(CO)N(CCO)CC(CS(=O)(=O)O)O
• WGK Germany: 3
• Molecular Weight: 243.27
• Beilstein: 2105454
• Reaxy-Rn: 2105454
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2105454&ln=

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 Trialkylamines Secondary alcohols 1,2-aminoalcohols Primary alcohols Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Organosulfonic acid - Sulfonyl - Alkanesulfonic acid - 1,2-aminoalcohol - Secondary alcohol - Tertiary aliphatic amine - Tertiary amine - Alkanolamine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Primary alcohol - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Amine - Organic oxygen 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: 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

• Solubility: H 2 O: 0.1 M, clear, colorless
• Melt Point(°C): 210 °C
• Molecular Weight: 243.280 g/mol
• XLogP3: -5.100
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 243.078 Da
• Monoisotopic Mass: 243.078 Da
• Topological Polar Surface Area: 127.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 243.000
• 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