Bis(4-nitrophenyl) Sulfone - ≥95% , CAS No.1156-50-9

CAS: 1156-50-9 Cat. No.: B152557 Molecular Weight: 308.26 Beilstein Registry Number: 6340 EC Number: 214-589-9

GRADE & PURITY ≥95%

Synonyms

Esbatal | 4,4'-Dinitrodiphenyl sulfone | Bis(4-nitrophenyl)sulfone | 4,4'-sulfonylbis(nitrobenzene) | Bis(p-nitrophenyl) sulfone | BRN 2060993 | 3-Propanolide | Benzene, 1,1'-sulfonylbis(4-nitro- | EINECS 214-589-9 | Bis(4-nitrophenyl) sulfone | D89946 |

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

Esbatal | 4, 4'-Dinitrodiphenyl sulfone | Bis(4-nitrophenyl)sulfone | 4, 4'-sulfonylbis(nitrobenzene) | Bis(p-nitrophenyl) sulfone | BRN 2060993 | 3-Propanolide | Benzene, 1, 1'-sulfonylbis(4-nitro- | EINECS 214-589-9 | Bis(4-nitrophenyl) sulfone | D89946 |

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488184612
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184612
• Canonical Smiles: C1=CC(=CC=C1[N+](=O)[O-])S(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-]
• IUPAC Name: 1-nitro-4-(4-nitrophenyl)sulfonylbenzene
• InChIKey: BVHNGWRPAFKGFP-UHFFFAOYSA-N
• INCHI: 1S/C12H8N2O6S/c15-13(16)9-1-5-11(6-2-9)21(19,20)12-7-3-10(4-8-12)14(17)18/h1-8H
• Isomeric SMILES: C1=CC(=CC=C1[N+](=O)[O-])S(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-]
• Molecular Weight: 308.26
• Beilstein: 6340
• Reaxy-Rn: 2060993
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2060993&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Benzenesulfonyl compounds Nitroaromatic compounds Sulfones Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Benzenesulfonyl group - Nitroaromatic compound - Sulfone - Sulfonyl - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxide - Organopnictogen compound - Organosulfur compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro 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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Moisture Sensitive
• Molecular Weight: 308.270 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 308.01 Da
• Monoisotopic Mass: 308.01 Da
• Topological Polar Surface Area: 134.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 447.000
• 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