3-Hydroxypropane-1-sulfonic acid - 80% in Water , CAS No.15909-83-8

CAS: 15909-83-8 Cat. No.: H119941 Molecular Weight: 140.16 Beilstein Registry Number: 1753830 EC Number: 240-051-8

GRADE & PURITY 80% in Water

Synonyms

H-7360 | 3-Hydroxy-1-propanesulfonic acid | 54O | DTXSID1065970 | FT-0615863 | 3-Hydroxypropanesulfonic acid (contains varying amounts of 3,3'-Oxydipropanesulfonic acid) (ca. 80% in water, ca. 7.8mol/L) | A855094 | WQPMYSHJKXVTME-UHFFFAOYSA-N | C667KS76K4

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

H-7360 | 3-Hydroxy-1-propanesulfonic acid | 54O | DTXSID1065970 | FT-0615863 | 3-Hydroxypropanesulfonic acid (contains varying amounts of 3, 3'-Oxydipropanesulfonic acid) (ca. 80% in water, ca. 7.8mol/L) | A855094 | WQPMYSHJKXVTME-UHFFFAOYSA-N | C667KS76K4

Specifications & Purity

80% in Water

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C(CO)CS(=O)(=O)O
• IUPAC Name: 3-hydroxypropane-1-sulfonic acid
• InChIKey: WQPMYSHJKXVTME-UHFFFAOYSA-N
• INCHI: 1S/C3H8O4S/c4-2-1-3-8(5,6)7/h4H,1-3H2,(H,5,6,7)
• Isomeric SMILES: C(CO)CS(=O)(=O)O
• WGK Germany: 3
• Molecular Weight: 140.16
• Beilstein: 1753830
• Reaxy-Rn: 1753832
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1753832&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 Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alkanesulfonic acid - Sulfonyl - Organosulfonic acid - 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: 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

• Refractive Index: 1.456
• Molecular Weight: 140.160 g/mol
• XLogP3: -1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 140.014 Da
• Monoisotopic Mass: 140.014 Da
• Topological Polar Surface Area: 83.000 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 130.000
• 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