AP39 - ≥98%, 1mg/ml in DCM solution , CAS No.1429173-57-8

CAS: 1429173-57-8 Cat. No.: A769813 Molecular Weight: 641.86 PubChem CID: 71537389

GRADE & PURITY ≥98%, 1mg/ml in DCM solution

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥98%, 1mg/ml in DCM solution

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)[P+](CCCCCCCCCC(=O)OC2=CC=C(C=C2)C3=CC(=S)SS3)(C4=CC=CC=C4)C5=CC=CC=C5
• IUPAC Name: [10-oxo-10-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]decyl]-triphenylphosphanium
• InChIKey: IJPVLCJPNDOZKZ-UHFFFAOYSA-N
• INCHI: 1S/C37H38O2PS3/c38-36(39-31-26-24-30(25-27-31)35-29-37(41)43-42-35)23-15-4-2-1-3-5-16-28-40(32-17-9-6-10-18-32,33-19-11-7-12-20-33)34-21-13-8-14-22-34/h6-14,17-22,24-27,29H,1-5,15-16,23,28H2/q+1
• Isomeric SMILES: C1=CC=C(C=C1)[P+](CCCCCCCCCC(=O)OC2=CC=C(C=C2)C3=CC(=S)SS3)(C4=CC=CC=C4)C5=CC=CC=C5
• PubChem CID: 71537389
• Molecular Weight: 641.86

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylphosphines and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylphosphines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylphosphines and derivatives
• Alternative Parents: Phenol esters Phenoxy compounds Fatty acid esters 1,2-dithiole-3-thiones Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Organosulfur compounds Organophosphorus compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Triphenylphosphine - Phenol ester - Phenoxy compound - Fatty acid ester - Phenylphosphine - Fatty acyl - 1,2-dithiole-3-thione - Heteroaromatic compound - Dithiole - 1,2-dithiole - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organosulfur compound - Organophosphorus compound - Organooxygen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylphosphines and derivatives. These are compounds containing a phenylphosphine, which consists of phosphine substituent bound to a phenyl group.
• 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: 641.900 g/mol
• XLogP3: 10.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 16
• Exact Mass: 641.177 Da
• Monoisotopic Mass: 641.177 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 43
• Formal Charge: 1
• Complexity: 835.000
• 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