4-(5-Methyl-3-phenylisoxazol-4-yl)benzenesulfonic acid - ≥98% , CAS No.181696-35-5

CAS: 181696-35-5 Cat. No.: M191686 Molecular Weight: 315.34

GRADE & PURITY ≥98%

Synonyms

AKOS016844932 | Valdecoxib Impurity D | 4-(5-Methyl-3-phenylisoxazol-4-yl)benzenesulfonicacid | DS-4699 | A880978 | 4-(5-Methyl-3-phenylisoxazol-4-yl)benzenesulfonic acid | 4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonic Acid | BCP23915 | Benzenesulp

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Valdecoxib Sulfonic Acid is a metabolite of the potent and specific inhibitor of cyclooxygenase-2, Valdecoxib.

Specifications

Synonyms

AKOS016844932 | Valdecoxib Impurity D | 4-(5-Methyl-3-phenylisoxazol-4-yl)benzenesulfonicacid | DS-4699 | A880978 | 4-(5-Methyl-3-phenylisoxazol-4-yl)benzenesulfonic acid | 4-(5-methyl-3-phenyl-1, 2-oxazol-4-yl)benzenesulfonic Acid | BCP23915 | Benzenesulp

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504766555
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766555
• Canonical Smiles: CC1=C(C(=NO1)C2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)O
• IUPAC Name: 4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonic acid
• InChIKey: LLWOSCPRJRUVST-UHFFFAOYSA-N
• INCHI: 1S/C16H13NO4S/c1-11-15(12-7-9-14(10-8-12)22(18,19)20)16(17-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H,18,19,20)
• Isomeric SMILES: CC1=C(C(=NO1)C2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)O
• Molecular Weight: 315.34
• Reaxy-Rn: 15676832
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15676832&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonic acids and derivatives
• Alternative Parents: Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Sulfonyls Organosulfonic acids Isoxazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonate - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Benzenesulfonyl group - Azole - Isoxazole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Heteroaromatic compound - Organoheterocyclic compound - Azacycle - Oxacycle - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is 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

• Solubility: Acetone (Slightly), DMSO (Slightly), Ethyl Acetate (Slightly), Methanol (Slight）
• Melt Point(°C): >88°C (dec.)
• Molecular Weight: 315.300 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 315.057 Da
• Monoisotopic Mass: 315.057 Da
• Topological Polar Surface Area: 88.800 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 461.000
• 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