Phenyl 4-bromobenzenesulfonate - ≥98% , CAS No.5455-14-1

CAS: 5455-14-1 Cat. No.: P185124 Molecular Weight: 313.2 PubChem CID: 229552

GRADE & PURITY ≥98%

Synonyms

Z45514426 | Phenyl 4-bromobenzenesulphonate 98% | Phenyl 4-bromobenzenesulfonate # | ARYXAYIIDXKEDB-UHFFFAOYSA-N | NSC23317 | NSC-23317 | DTXSID40281871 | phenyl 4-bromobenzene-1-sulfonate | Benzenesulfonic acid, 4-bromo-, phenyl ester | BS-23828 | Phenyl

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Synonyms

Z45514426 | Phenyl 4-bromobenzenesulphonate 98% | Phenyl 4-bromobenzenesulfonate # | ARYXAYIIDXKEDB-UHFFFAOYSA-N | NSC23317 | NSC-23317 | DTXSID40281871 | phenyl 4-bromobenzene-1-sulfonate | Benzenesulfonic acid, 4-bromo-, phenyl ester | BS-23828 | Phenyl

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

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)OS(=O)(=O)C2=CC=C(C=C2)Br
• IUPAC Name: phenyl 4-bromobenzenesulfonate
• InChIKey: ARYXAYIIDXKEDB-UHFFFAOYSA-N
• INCHI: 1S/C12H9BrO3S/c13-10-6-8-12(9-7-10)17(14,15)16-11-4-2-1-3-5-11/h1-9H
• Isomeric SMILES: C1=CC=C(C=C1)OS(=O)(=O)C2=CC=C(C=C2)Br
• PubChem CID: 229552
• Molecular Weight: 313.2

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonate esters
• Alternative Parents: Benzenesulfonyl compounds Arylsulfonic acids and derivatives Phenoxy compounds Bromobenzenes Organosulfonic acid esters Aryl bromides Sulfonyls Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonate ester - Arylsulfonic acid or derivatives - Benzenesulfonyl group - Phenoxy compound - Bromobenzene - Halobenzene - Organosulfonic acid ester - Aryl bromide - Aryl halide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organosulfur compound - Organooxygen compound - Organobromide - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonate esters. These are arenesulfonate esters that result from the formal condensation of the hydroxy group of an alcohol, enol, phenol or heteroarenol with benzenesulfonic acid.
• 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

• Sensitivity: Light sensitive
• Molecular Weight: 313.170 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 311.946 Da
• Monoisotopic Mass: 311.946 Da
• Topological Polar Surface Area: 51.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 322.000
• 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