Benzenesulfonic Anhydride - ≥96% , CAS No.512-35-6

CAS: 512-35-6 Cat. No.: B152079 Molecular Weight: 298.33 EC Number: 678-047-7

GRADE & PURITY ≥96%

Synonyms

Benzenesulfonic acid, anhydride | AKOS015840638 | Benzenesulfonic acid 1,1'-anhydride | Benzenesulfonyl anhydride | benzenesulfonyl benzenesulfonate | DTXSID60462781 | BENZENESULFONICANHYDRIDE | Benzenesulfonic anhydride [MI] | BS-23475 | SCHEMBL576427 |

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

Benzenesulfonic acid, anhydride | AKOS015840638 | Benzenesulfonic acid 1, 1'-anhydride | Benzenesulfonyl anhydride | benzenesulfonyl benzenesulfonate | DTXSID60462781 | BENZENESULFONICANHYDRIDE | Benzenesulfonic anhydride [MI] | BS-23475 | SCHEMBL576427 |

Specifications & Purity

≥96%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥96%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)S(=O)(=O)OS(=O)(=O)C2=CC=CC=C2
• IUPAC Name: benzenesulfonyl benzenesulfonate
• InChIKey: MLWPJXZKQOPTKZ-UHFFFAOYSA-N
• INCHI: 1S/C12H10O5S2/c13-18(14,11-7-3-1-4-8-11)17-19(15,16)12-9-5-2-6-10-12/h1-10H
• Isomeric SMILES: C1=CC=C(C=C1)S(=O)(=O)OS(=O)(=O)C2=CC=CC=C2
• Molecular Weight: 298.33
• Reaxy-Rn: 2145599
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2145599&ln=

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: Benzenesulfonic acids and derivatives
• Alternative Parents: Benzenesulfonyl compounds Arylsulfonic acids and derivatives Sulfonyls Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonate - Benzenesulfonyl group - Arylsulfonic acid or derivatives - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring.
• 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: Moisture Sensitive；air sensitive
• Molecular Weight: 298.300 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 297.997 Da
• Monoisotopic Mass: 297.997 Da
• Topological Polar Surface Area: 94.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 425.000
• 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