2,4-Dimethylbenzenesulfonyl chloride - CAS 609-60-9
Catalog: |
BB030869 |
Product Name: |
2,4-Dimethylbenzenesulfonyl chloride |
CAS: |
609-60-9 |
Synonyms: |
2,4-dimethylbenzenesulfonyl chloride |
IUPAC Name: | 2,4-dimethylbenzenesulfonyl chloride |
Description: | 2,4-Dimethylbenzenesulfonyl chloride (CAS# 609-60-9) is used as a reagent in the synthesis of dimethyl benzimidazolones as potent and selective inhibitors of BRPF1 bromodomain. 2,4-Dimethylbenzenesulfonyl Chloride is also used as a reagent in the synthesis of quinazoline analogs as glucocerebrosidase inhibitors with chaperone activity for the treatment of Gaucher disease. |
Molecular Weight: | 204.67 |
Molecular Formula: | C8H9ClO2S |
Canonical SMILES: | CC1=CC(=C(C=C1)S(=O)(=O)Cl)C |
InChI: | InChI=1S/C8H9ClO2S/c1-6-3-4-8(7(2)5-6)12(9,10)11/h3-5H,1-2H3 |
InChI Key: | FREOGXBZEAMJQN-UHFFFAOYSA-N |
Boiling Point: | 82 °C / 0.4 mmHg |
Density: | 1.29 g/cm3 |
MDL: | MFCD00156143 |
LogP: | 3.31170 |
GHS Hazard Statement: | H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] |
Precautionary Statement: | P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P405, and P501 |
Signal Word: | Danger |
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PMID | Publication Date | Title | Journal |
22199840 | 20111201 | 2-n-Butyl-6-chloro-1-(2,4-dimethyl-phenyl-sulfon-yl)-1H-benzimidazole-2-n-butyl-5-chloro-1-(2,4-dimethyl-phenyl-sulfon-yl)-1H-benzimidazole (0.759/0.241) | Acta crystallographica. Section E, Structure reports online |
22058917 | 20110901 | N-(2,6-Dimethyl-phen-yl)-2,4-dimethyl-benzene-sulfonamide | Acta crystallographica. Section E, Structure reports online |
22091173 | 20110801 | N-(4-Chloro-phen-yl)-2,4-dimethyl-benzene-sulfonamide | Acta crystallographica. Section E, Structure reports online |
22091189 | 20110801 | N-(3-Chloro-phen-yl)-2,4-dimethyl-benzene-sulfonamide | Acta crystallographica. Section E, Structure reports online |
21522770 | 20101204 | 2,4-Dimethyl-N-(4-methyl-phen-yl)benzene-sulfonamide | Acta crystallographica. Section E, Structure reports online |
Complexity: | 242 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 204.0011784 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 204.0011784 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 42.5 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.6 |
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