trichloro(trichloromethanesulfonyl)methane

• ChemBase ID: 169875
• Molecular Formular: C2Cl6O2S
• Molecular Mass: 300.8032
• Monoisotopic Mass: 297.77501632
• SMILES: C(S(=O)(=O)C(Cl)(Cl)Cl)(Cl)(Cl)Cl
• Canonical SMILES: ClC(S(=O)(=O)C(Cl)(Cl)Cl)(Cl)Cl
• InChI: InChI=1S/C2Cl6O2S/c3-1(4,5)11(9,10)2(6,7)8
• InChIKey: YBNLWIZAWPBUKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trichloro(trichloromethanesulfonyl)methane
• IUPAC Traditional name: bis(trichloromethyl)sulfone
• Synonyms: 1,1'-Sulfonylbis[1,1,1-trichloromethane; Sulfonylbis[trichloromethane]; Bis(trichloromethyl) Sulfone; Chlorosulfona; N 1386; NSC 21713; PCP 23052; Slimicide E; Hexachlorodimethyl Sulfone

Database IDs

• CAS Number: 3064-70-8
• PubChem SID: 162264007
• PubChem CID: 62478

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.155969
• LogD (pH = 7.4): 4.155969
• Log P: 4.155969
• Molar Refractivity: 49.2018 cm^3
• Polarizability: 20.512619 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H281190

Combinations of Bis(trichloromethyl)sulfone, (Hexachlorodimethyl sulfone) and 1,2-Dibromo-2,4-dicyanobutane are shown to have synergistic antimicrobial properties. The synergistic compounds may be used together with a third microbiocide to enhance the com

REFERENCES

• Pearl, G., et al.: Curr. Top Med. Chem., 1, 247 (2001)
• Casalegno, M., et al.: Chem. Res. Toxicol., 18, 740 (2001)
• Toropov, A., et al.: Bioorg. Med. Chem., 14, 2779 (2001)