4-(Morpholine-4-sulfonyl)benzene-1-sulfonyl chloride - ≥97% , CAS No.465514-13-0

CAS: 465514-13-0 Cat. No.: B701078 Molecular Weight: 325.8 EC Number: 834-809-2 PubChem CID: 2779790

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1COCCN1S(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)Cl
• IUPAC Name: 4-morpholin-4-ylsulfonylbenzenesulfonyl chloride
• InChIKey: ZZSBUDUHESWZJB-UHFFFAOYSA-N
• INCHI: 1S/C10H12ClNO5S2/c11-18(13,14)9-1-3-10(4-2-9)19(15,16)12-5-7-17-8-6-12/h1-4H,5-8H2
• Isomeric SMILES: C1COCCN1S(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)Cl
• PubChem CID: 2779790
• Molecular Weight: 325.8

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Benzenesulfonyl chlorides Organosulfonamides Morpholines Sulfonyls Sulfonyl chlorides Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl chloride - Benzenesulfonyl group - Morpholine - Oxazinane - Organosulfonic acid amide - Sulfonyl - Sulfonyl halide - Sulfonyl chloride - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Dialkyl ether - Ether - Oxacycle - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-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

• Molecular Weight: 325.800 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 324.985 Da
• Monoisotopic Mass: 324.985 Da
• Topological Polar Surface Area: 97.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 493.000
• 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