2-{[4-(Morpholine-4-sulfonyl)-2-nitrophenyl]sulfanyl}propanoic acid - ≥98% , CAS No.722461-30-5

CAS: 722461-30-5 Cat. No.: M935027 Molecular Weight: 376.400

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C(=O)O)SC1=C(C=C(C=C1)S(=O)(=O)N2CCOCC2)[N+](=O)[O-]
• IUPAC Name: 2-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanylpropanoic acid
• InChIKey: WMZQULZISBOLFC-UHFFFAOYSA-N
• INCHI: 1S/C13H16N2O7S2/c1-9(13(16)17)23-12-3-2-10(8-11(12)15(18)19)24(20,21)14-4-6-22-7-5-14/h2-3,8-9H,4-7H2,1H3,(H,16,17)
• Molecular Weight: 376.400

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 compounds Nitrobenzenes Thiophenol ethers Nitroaromatic compounds Alkylarylthioethers Organosulfonamides Morpholines Sulfonyls Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Azacyclic compounds Organic oxoazanium compounds Carboxylic acids Dialkyl ethers Monocarboxylic acids and derivatives Organopnictogen compounds Hydrocarbon derivatives Organic oxides Carbonyl compounds Organic salts Organonitrogen compounds Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Nitrobenzene - Benzenesulfonyl group - Aryl thioether - Nitroaromatic compound - Thiophenol ether - Alkylarylthioether - Morpholine - Oxazinane - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Sulfenyl compound - Organoheterocyclic compound - Thioether - Carboxylic acid derivative - Azacycle - Oxacycle - Carboxylic acid - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Organic oxoazanium - Organic salt - Carbonyl group - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organosulfur compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Organic cation - 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: 376.400 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 5
• Exact Mass: 376.04 Da
• Monoisotopic Mass: 376.04 Da
• Topological Polar Surface Area: 163.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 566.000
• 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