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V8472D3Asy

PubChem CID
308724
Structure
V8472D3Asy_small.png
V8472D3Asy_3D_Structure.png
Molecular Formula
Synonyms
  • 54290-01-6
  • V8472D3ASY
  • NSC-210744
  • DTXSID40969344
  • 1-([1,1'-Biphenyl]-2-ylsulfonyl)formaldehyde 2-(triphenylphosphoranylidene)hydrazone
Molecular Weight
520.6 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-03-26
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
V8472D3Asy.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(2-phenylphenyl)sulfonyl-N-[(triphenyl-λ5-phosphanylidene)amino]methanimine
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C31H25N2O2PS/c34-37(35,31-24-14-13-23-30(31)26-15-5-1-6-16-26)25-32-33-36(27-17-7-2-8-18-27,28-19-9-3-10-20-28)29-21-11-4-12-22-29/h1-25H
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

OGOVHFWRLDBDFS-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

C1=CC=C(C=C1)C2=CC=CC=C2S(=O)(=O)C=NN=P(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C31H25N2O2PS
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

54290-01-6

2.3.2 UNII

2.3.3 DSSTox Substance ID

2.3.4 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
520.6 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
7.7
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
520.13743622 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
520.13743622 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
67.2Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
37
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
834
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Chemical Vendors

6 Information Sources

  1. EPA DSSTox
    1-[([1,1'-Biphenyl]-2-sulfonyl)methylidene]-2-(triphenyl-lambda~5~-phosphanylidene)hydrazine
    https://comptox.epa.gov/dashboard/DTXSID40969344
  2. FDA Global Substance Registration System (GSRS)
    LICENSE
    Unless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.
    https://www.fda.gov/about-fda/about-website/website-policies#linking
    2-((2-(TRIPHENYLPHOSPHORANYLIDENE)CARBOHYDRAZONOYL)SULFONYL)-1,1'-BIPHENYL
    https://gsrs.ncats.nih.gov/ginas/app/beta/substances/V8472D3ASY
  3. Wikidata
    1-[([1,1'-Biphenyl]-2-sulfonyl)methylidene]-2-(triphenyl-lambda~5~-phosphanylidene)hydrazine
    https://www.wikidata.org/wiki/Q82952356
  4. PubChem
CONTENTS