Methyl 4-(cyclopentylthio)-3-nitrobenzoate , CAS No.899374-30-2

CAS: 899374-30-2 Cat. No.: M1010535 PubChem CID: 5303034

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC(=C(C=C1)SC2CCCC2)[N+](=O)[O-]
• IUPAC Name: methyl 4-cyclopentylsulfanyl-3-nitrobenzoate
• InChIKey: AFIRPIUXGBESKU-UHFFFAOYSA-N
• INCHI: 1S/C13H15NO4S/c1-18-13(15)9-6-7-12(11(8-9)14(16)17)19-10-4-2-3-5-10/h6-8,10H,2-5H2,1H3
• Isomeric SMILES: COC(=O)C1=CC(=C(C=C1)SC2CCCC2)[N+](=O)[O-]
• PubChem CID: 5303034

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzoic acids and derivatives
• Alternative Parents: P-sulfanylbenzoic acids and derivatives Benzoic acid esters Nitrobenzenes Thiophenol ethers Benzoyl derivatives Nitroaromatic compounds Alkylarylthioethers Methyl esters Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - Benzoate ester - P-sulfanylbenzoic acid or derivatives - Nitrobenzene - Benzoyl - Aryl thioether - Nitroaromatic compound - Thiophenol ether - Alkylarylthioether - Methyl ester - Organic nitro compound - Carboxylic acid ester - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Thioether - Carboxylic acid derivative - Sulfenyl compound - Organic oxygen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. These are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms.
• 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: 281.330 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 281.072 Da
• Monoisotopic Mass: 281.072 Da
• Topological Polar Surface Area: 97.400 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 338.000
• 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