5-Acetonyl-2-methoxybenzenesulfonamide - ≥98% , CAS No.116091-63-5

CAS: 116091-63-5 Cat. No.: A151750 Molecular Weight: 243.28 EC Number: 601-411-3

GRADE & PURITY ≥98%

Synonyms

BIDD:GT0282 | FT-0642827 | BCP15013 | Benzenesulfonamide,2-methoxy-5-(2-oxopropyl)- | 2-Methoxy-5-(2-oxopropyl)phenylsulfonamide | Nadifloxacin API | 2-Methoxy-5-(2-oxopropyl)benzenesulfonamide; 5-Acetonyl-2-methoxybenzenesulfonamide; Benzenesulfonamide,

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

BIDD:GT0282 | FT-0642827 | BCP15013 | Benzenesulfonamide, 2-methoxy-5-(2-oxopropyl)- | 2-Methoxy-5-(2-oxopropyl)phenylsulfonamide | Nadifloxacin API | 2-Methoxy-5-(2-oxopropyl)benzenesulfonamide; 5-Acetonyl-2-methoxybenzenesulfonamide; Benzenesulfonamide,

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488198606
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488198606
• Canonical Smiles: CC(=O)CC1=CC(=C(C=C1)OC)S(=O)(=O)N
• IUPAC Name: 2-methoxy-5-(2-oxopropyl)benzenesulfonamide
• InChIKey: MQQJFLHZXQRKKJ-UHFFFAOYSA-N
• INCHI: 1S/C10H13NO4S/c1-7(12)5-8-3-4-9(15-2)10(6-8)16(11,13)14/h3-4,6H,5H2,1-2H3,(H2,11,13,14)
• Isomeric SMILES: CC(=O)CC1=CC(=C(C=C1)OC)S(=O)(=O)N
• Molecular Weight: 243.28
• Reaxy-Rn: 5816171
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5816171&ln=

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: Phenylpropanes Benzenesulfonyl compounds Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Organosulfonamides Aminosulfonyl compounds Ketones Organic oxides Organic nitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - Phenylpropane - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Organosulfonic acid amide - Aminosulfonyl compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Ketone - Ether - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Aromatic homomonocyclic 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

• Melt Point(°C): 196 °C(dec.)
• Molecular Weight: 243.280 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 243.057 Da
• Monoisotopic Mass: 243.057 Da
• Topological Polar Surface Area: 94.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 346.000
• 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