4-(Methylsulfonyl)benzaldehyde - ≥98% , CAS No.5398-77-6

CAS: 5398-77-6 Cat. No.: M185093 Molecular Weight: 184.2 EC Number: 674-175-2

GRADE & PURITY ≥98%

Synonyms

4-methanesulfonyl benzaldehyde | 4-methylsulphonyl benzaldehyde | 4-methylsulfonyl benzaldehyde | PS-5995 | p-methylsulfonylbenzaldehyde | p-methylsulfonyl-benzaldehyde | 4-methanesulfonylbenzaldehyde | 4-methanesulfonyl-benzaldehyde | 4-methylsulfonylben

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4-methanesulfonyl benzaldehyde | 4-methylsulphonyl benzaldehyde | 4-methylsulfonyl benzaldehyde | PS-5995 | p-methylsulfonylbenzaldehyde | p-methylsulfonyl-benzaldehyde | 4-methanesulfonylbenzaldehyde | 4-methanesulfonyl-benzaldehyde | 4-methylsulfonylben

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488188663
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488188663
• Canonical Smiles: CS(=O)(=O)C1=CC=C(C=C1)C=O
• IUPAC Name: 4-methylsulfonylbenzaldehyde
• InChIKey: PSVPUHBSBYJSMQ-UHFFFAOYSA-N
• INCHI: 1S/C8H8O3S/c1-12(10,11)8-4-2-7(6-9)3-5-8/h2-6H,1H3
• Isomeric SMILES: CS(=O)(=O)C1=CC=C(C=C1)C=O
• Molecular Weight: 184.2
• Reaxy-Rn: 2045530
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2045530&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonyl compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonyl compounds
• Alternative Parents: Benzoyl derivatives Benzaldehydes Sulfones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonyl group - Benzoyl - Benzaldehyde - Aryl-aldehyde - Sulfonyl - Sulfone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Aldehyde - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group.
• 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: 184.210 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 184.019 Da
• Monoisotopic Mass: 184.019 Da
• Topological Polar Surface Area: 59.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 242.000
• 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

References

1. Li-Chao Wang, Lian Xu, Bing-Mei Su, Xin-Qi Xu, Juan Lin.  (2022)  An Effective Chemo-Enzymatic method with An Evolved L-Threonine Aldolase for Preparing L-threo-4-Methylsulfonylphenylserine Ethyl Ester of High Optical Purity.  Molecular Catalysis,      [PMID:] [10.1016/j.mcat.2022.112355]

2. Lichao Wang, Lian Xu, Bingmei Su, Wei Lin, Xinqi Xu, Juan Lin.  (2021)  Improving the Cβ Stereoselectivity of l-Threonine Aldolase for the Synthesis of l-threo-4-Methylsulfonylphenylserine by Modulating the Substrate-Binding Pocket To Control the Orientation of the Substrate Entrance.  CHEMISTRY-A EUROPEAN JOURNAL,  27  (37): (9654-9660).  [PMID:33843095] [10.1002/chem.202100752]

3. Yingqi Ruan, Wenchi Zhang, Rongzhen Zhang.  (2025)  Interfacial Engineering Circumvents Activity–Stability Trade-Off in L-Threonine Aldolase for High-Yield L-threo-MTPS.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:41273331] [10.1021/acs.jafc.5c08476]

4. Hong-Ru Zhao, Wen-Tao Shen, Bingmei Su, Lian Xu, Juan Lin.  (2026)  Multi-strategy engineering of transaminase enables a one-pot synergistic biocatalytic cascade to a key florfenicol chiral intermediate.  GREEN CHEMISTRY,      [PMID:] [10.1039/D5GC06908D]