3-Chloro-4-methylsulfonylaniline - ≥96% , CAS No.23153-12-0

CAS: 23153-12-0 Cat. No.: C183023 Molecular Weight: 205.7 EC Number: 674-716-2

GRADE & PURITY ≥96%

Synonyms

AS-31182 | AC-2449 | AMY20270 | SB35747 | 3-Chloro-4-(methylsulfonyl)phenylamine | Benzenamine, 3-chloro-4-(methylsulfonyl)- | SCHEMBL282188 | MFCD08692449 | FT-0678150 | AKOS000167280 | Z317047104 | 3-Chloro-4-methylsulfonylaniline | 3-Chloro-4-methanesu

Storage

Protected from light,Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

AS-31182 | AC-2449 | AMY20270 | SB35747 | 3-Chloro-4-(methylsulfonyl)phenylamine | Benzenamine, 3-chloro-4-(methylsulfonyl)- | SCHEMBL282188 | MFCD08692449 | FT-0678150 | AKOS000167280 | Z317047104 | 3-Chloro-4-methylsulfonylaniline | 3-Chloro-4-methanesu

Specifications & Purity

≥96%

Storage

Protected from light, Room temperature, Argon charged

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Canonical Smiles: CS(=O)(=O)C1=C(C=C(C=C1)N)Cl
• IUPAC Name: 3-chloro-4-methylsulfonylaniline
• InChIKey: VBEZMRJLMPYKBT-UHFFFAOYSA-N
• INCHI: 1S/C7H8ClNO2S/c1-12(10,11)7-3-2-5(9)4-6(7)8/h2-4H,9H2,1H3
• Isomeric SMILES: CS(=O)(=O)C1=C(C=C(C=C1)N)Cl
• Molecular Weight: 205.7
• Reaxy-Rn: 2968376
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2968376&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfonylanilines
• Alternative Parents: Benzenesulfonyl compounds Chlorobenzenes Aryl chlorides Sulfones Primary amines Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Sulfonylaniline - Benzenesulfonyl group - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Sulfone - Sulfonyl - Primary amine - Organosulfur compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfonylanilines. These are compounds containing an aniline moiety, which is para-substituted by 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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Light sensitive
• Molecular Weight: 205.660 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 204.996 Da
• Monoisotopic Mass: 204.996 Da
• Topological Polar Surface Area: 68.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 247.000
• 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