tert-Butyl N-[(phenylsulfonyl)(2-thienyl)methyl]-carbamate - ≥95% , CAS No.479423-34-2

CAS: 479423-34-2 Cat. No.: T1018459 Molecular Weight: 162.15 PubChem CID: 23730656

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)NC(C1=CC=CS1)S(=O)(=O)C2=CC=CC=C2
• IUPAC Name: tert-butyl N-[benzenesulfonyl(thiophen-2-yl)methyl]carbamate
• InChIKey: DEFHMKWGLKDPMI-UHFFFAOYSA-N
• INCHI: 1S/C16H19NO4S2/c1-16(2,3)21-15(18)17-14(13-10-7-11-22-13)23(19,20)12-8-5-4-6-9-12/h4-11,14H,1-3H3,(H,17,18)
• Isomeric SMILES: CC(C)(C)OC(=O)NC(C1=CC=CS1)S(=O)(=O)C2=CC=CC=C2
• PubChem CID: 23730656
• Molecular Weight: 162.15

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonyl compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonyl compounds
• Alternative Parents: Thiophenes Sulfones Heteroaromatic compounds Carbamate esters Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonyl group - Sulfone - Sulfonyl - Thiophene - Carbamic acid ester - Heteroaromatic compound - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organosulfur compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl 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

• Melt Point(°C): 157-152°
• Molecular Weight: 353.500 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 353.076 Da
• Monoisotopic Mass: 353.076 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 501.000
• 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