benzyl N-[(3-chlorophenyl)(phenylsulfonyl)methyl]carbamate , CAS No.1017782-73-8

CAS: 1017782-73-8 Cat. No.: B982718 Molecular Weight: 415.89 PubChem CID: 43811208

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)COC(=O)NC(C2=CC(=CC=C2)Cl)S(=O)(=O)C3=CC=CC=C3
• IUPAC Name: benzyl N-[benzenesulfonyl-(3-chlorophenyl)methyl]carbamate
• InChIKey: QZAUJXSQDZWJSB-UHFFFAOYSA-N
• INCHI: 1S/C21H18ClNO4S/c22-18-11-7-10-17(14-18)20(28(25,26)19-12-5-2-6-13-19)23-21(24)27-15-16-8-3-1-4-9-16/h1-14,20H,15H2,(H,23,24)
• Isomeric SMILES: C1=CC=C(C=C1)COC(=O)NC(C2=CC(=CC=C2)Cl)S(=O)(=O)C3=CC=CC=C3
• PubChem CID: 43811208
• Molecular Weight: 415.89

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyloxycarbonyls
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyloxycarbonyls
• Alternative Parents: Benzenesulfonyl compounds Chlorobenzenes Aryl chlorides Sulfones Carbamate esters Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyloxycarbonyl - Benzenesulfonyl group - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Carbamic acid ester - Sulfonyl - Sulfone - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organosulfur compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl 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

Chemical and Physical Properties

• Molecular Weight: 415.900 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 415.065 Da
• Monoisotopic Mass: 415.065 Da
• Topological Polar Surface Area: 80.900 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 594.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1