(3-Hydroxypropyl)sulfamic acid , CAS No.98026-28-9

CAS: 98026-28-9 Cat. No.: H1048183 PubChem CID: 2733143

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C(CNS(=O)(=O)O)CO
• IUPAC Name: 3-hydroxypropylsulfamic acid
• InChIKey: MDYZYBNXGNBMGE-UHFFFAOYSA-N
• INCHI: 1S/C3H9NO4S/c5-3-1-2-4-9(6,7)8/h4-5H,1-3H2,(H,6,7,8)
• Isomeric SMILES: C(CNS(=O)(=O)O)CO
• Alternate CAS: 98026-28-9
• PubChem CID: 2733143

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic sulfuric acids and derivatives
• Subclass: Sulfuric acid monoamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfuric acid monoamides
• Alternative Parents: Alkanolamines Primary alcohols Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Sulfuric acid monoamide - Alkanolamine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organonitrogen compound - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfuric acid monoamides. These are organic compounds containing the sulfuric acid amid functional group, with the generic structure ROS(=O)(=O)N(R')R'' (R = any atom, R' = organyl, R''=H or organyl).
• 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

• Molecular Weight: 155.180 g/mol
• XLogP3: -1.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 155.025 Da
• Monoisotopic Mass: 155.025 Da
• Topological Polar Surface Area: 95.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 146.000
• 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