Octyl 5-(Diethylamino)-2-(phenylsulfonyl)-2,4-pentadienoate - ≥95% , CAS No.98835-90-6

CAS: 98835-90-6 Cat. No.: O953102 Molecular Weight: 421.6 PubChem CID: 20771773

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCCCCCCCOC(=O)C(=CC=CN(CC)CC)S(=O)(=O)C1=CC=CC=C1
• IUPAC Name: octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate
• InChIKey: LBNUXTQQOXBRAR-QTAZYSQYSA-N
• INCHI: 1S/C23H35NO4S/c1-4-7-8-9-10-14-20-28-23(25)22(18-15-19-24(5-2)6-3)29(26,27)21-16-12-11-13-17-21/h11-13,15-19H,4-10,14,20H2,1-3H3/b19-15+,22-18-
• Isomeric SMILES: CCCCCCCCOC(=O)/C(=C/C=C/N(CC)CC)/S(=O)(=O)C1=CC=CC=C1
• PubChem CID: 20771773
• Molecular Weight: 421.6

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: Fatty acid esters Sulfones Enoate esters Trialkylamines Amino acids and derivatives Monocarboxylic acids and derivatives Enamines Allylamines Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonyl group - Fatty acid ester - Fatty acyl - Sulfone - Sulfonyl - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Carboxylic acid ester - Amino acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Allylamine - Carboxylic acid derivative - Enamine - Monocarboxylic acid or derivatives - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organooxygen compound - Organosulfur compound - Amine - Aromatic homomonocyclic 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

• Molecular Weight: 421.600 g/mol
• XLogP3: 6.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 15
• Exact Mass: 421.229 Da
• Monoisotopic Mass: 421.229 Da
• Topological Polar Surface Area: 72.100 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 609.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1