2,2,2-trichloroethyl chloranesulfonate

• ChemBase ID: 178951
• Molecular Formular: C2H2Cl4O3S
• Molecular Mass: 247.91248
• Monoisotopic Mass: 245.84787564
• SMILES: C(COS(=O)(=O)Cl)(Cl)(Cl)Cl
• Canonical SMILES: ClC(COS(=O)(=O)Cl)(Cl)Cl
• InChI: InChI=1S/C2H2Cl4O3S/c3-2(4,5)1-9-10(6,7)8/h1H2
• InChIKey: MFQWRQASGSRKAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trichloroethyl chloranesulfonate
• IUPAC Traditional name: 2,2,2-trichloroethyl chloranesulfonate
• Synonyms: Chlorosulfuric Acid 2,2,2-Trichloroethyl Ester; 2,2,2-Trichloroethanol Chlorosulfate; 3,3,3-Trichloroethyl Chlorosulfate; 2,2,2-Trichloroethylsulfonylchloride; 2,2,2-Trichloroethyl Chlorosulfate

Database IDs

• CAS Number: 764-09-0
• PubChem SID: 164234861
• PubChem CID: 11736753

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.876961
• LogD (pH = 7.4): 1.876961
• Log P: 1.876961
• Molar Refractivity: 41.7793 cm^3
• Polarizability: 17.379366 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Tetrahydrofuran
• Apperance: Colourless Oil
• Boiling Point: 32°C/0.4mmHg

Safety Information

• Storage Condition: Hygroscopic, Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - T774125

An alkyl chlorosulfate derivative.

REFERENCES

• Ueki, M., et al.: Bioorg. Med. Chem., 9, 487 (2001)
• Gunnarsson, G., et al.: J. Med. Chem., 45, 4460 (2001)
• Howarth, N., et al.: Biochemistry, 41, 14801 (2001)