(Propylsulfinyl)acetic acid - ≥97% , CAS No.137375-80-5

CAS: 137375-80-5 Cat. No.: P1326548 Molecular Weight: 150.19 PubChem CID: 13155030

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCCS(=O)CC(=O)O
• IUPAC Name: 2-propylsulfinylacetic acid
• InChIKey: OLRNKYQPICWEGH-UHFFFAOYSA-N
• INCHI: 1S/C5H10O3S/c1-2-3-9(8)4-5(6)7/h2-4H2,1H3,(H,6,7)
• Isomeric SMILES: CCCS(=O)CC(=O)O
• PubChem CID: 13155030
• Molecular Weight: 150.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Sulfoxides

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Sulfoxides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfoxides
• Alternative Parents: Sulfinyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Sulfoxide - Sulfinyl compound - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfoxides. These are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H).
• 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: 150.200 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 150.035 Da
• Monoisotopic Mass: 150.035 Da
• Topological Polar Surface Area: 73.600 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 121.000
• 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