6-(Tritylthio)hexanoic acid - ≥95% , CAS No.80441-55-0

CAS: 80441-55-0 Cat. No.: H730059 Molecular Weight: 390.54 EC Number: 635-777-0 PubChem CID: 21480969

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)SCCCCCC(=O)O
• IUPAC Name: 6-tritylsulfanylhexanoic acid
• InChIKey: ILAPAFBLFPIIBL-UHFFFAOYSA-N
• INCHI: 1S/C25H26O2S/c26-24(27)19-11-4-12-20-28-25(21-13-5-1-6-14-21,22-15-7-2-8-16-22)23-17-9-3-10-18-23/h1-3,5-10,13-18H,4,11-12,19-20H2,(H,26,27)
• Isomeric SMILES: C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)SCCCCCC(=O)O
• WGK Germany: 3
• PubChem CID: 21480969
• Molecular Weight: 390.54

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Triphenyl compounds

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Triphenyl compounds
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Triphenyl compounds
• Alternative Parents: Medium-chain fatty acids Thia fatty acids Benzene and substituted derivatives Sulfenyl compounds Monocarboxylic acids and derivatives Dialkylthioethers Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Triphenyl compound - Medium-chain fatty acid - Thia fatty acid - Monocyclic benzene moiety - Fatty acyl - Fatty acid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Thioether - Sulfenyl compound - Dialkylthioether - Organooxygen compound - Organosulfur compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as triphenyl compounds. These are aromatic compounds containing a triphenyl moiety.
• 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: 390.500 g/mol
• XLogP3: 6.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 10
• Exact Mass: 390.165 Da
• Monoisotopic Mass: 390.165 Da
• Topological Polar Surface Area: 62.600 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 400.000
• 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