Disodium 3,3'-(phenylphosphinediyl)bis(benzene-1-sulphonate) - ≥98% , CAS No.64018-22-0

CAS: 64018-22-0 Cat. No.: D961467 Molecular Weight: 466.400 EC Number: EINECS264-603-2

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)P(C2=CC(=CC=C2)S(=O)(=O)[O-])C3=CC(=CC=C3)S(=O)(=O)[O-].[Na+].[Na+]
• IUPAC Name: disodium;3-[phenyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate
• InChIKey: PWRPHTBBQPNXQA-UHFFFAOYSA-L
• INCHI: 1S/C18H15O6PS2.2Na/c19-26(20,21)17-10-4-8-15(12-17)25(14-6-2-1-3-7-14)16-9-5-11-18(13-16)27(22,23)24;;/h1-13H,(H,19,20,21)(H,22,23,24);;/q;2*+1/p-2
• Molecular Weight: 466.400

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: Benzenesulfonic acids and derivatives Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Sulfonyls Organosulfonic acids Organic phosphines and derivatives Organic sodium salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Triphenylphosphine - Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Phenylphosphine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Phosphine - Organic alkali metal salt - Organophosphorus compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organic sodium salt - Organic salt - Organic cation - Aromatic homomonocyclic 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: 466.400 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 465.969 Da
• Monoisotopic Mass: 465.969 Da
• Topological Polar Surface Area: 131.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 612.000
• 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: 3

XLogP3