4-(4-Methylsulfonylphenyl)benzoic acid - ≥98% , CAS No.16734-98-8

CAS: 16734-98-8 Cat. No.: M1062850 Molecular Weight: 276.31 PubChem CID: 20100108

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CS(=O)(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)O
• IUPAC Name: 4-(4-methylsulfonylphenyl)benzoic acid
• InChIKey: QSBUYGJDNKPSAR-UHFFFAOYSA-N
• INCHI: 1S/C14H12O4S/c1-19(17,18)13-8-6-11(7-9-13)10-2-4-12(5-3-10)14(15)16/h2-9H,1H3,(H,15,16)
• Isomeric SMILES: CS(=O)(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)O
• PubChem CID: 20100108
• Molecular Weight: 276.31

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Benzoic acids Benzenesulfonyl compounds Benzoyl derivatives Sulfones Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenyl - Benzenesulfonyl group - Benzoic acid - Benzoic acid or derivatives - Benzoyl - Sulfonyl - Sulfone - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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: 276.310 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 276.046 Da
• Monoisotopic Mass: 276.046 Da
• Topological Polar Surface Area: 79.800 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 407.000
• 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