3,4,4-trifluoro-3-(trifluoromethyl)-1,2$l^{6}-oxathietane-2,2-dione

• ChemBase ID: 10320
• Molecular Formular: C3F6O3S
• Molecular Mass: 230.0857192
• Monoisotopic Mass: 229.94723418
• SMILES: C1(C(S(=O)(=O)O1)(F)C(F)(F)F)(F)F
• Canonical SMILES: FC(C1(F)C(F)(F)OS1(=O)=O)(F)F
• InChI: InChI=1S/C3F6O3S/c4-1(2(5,6)7)3(8,9)12-13(1,10)11
• InChIKey: NRSBEUZIEWSRKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,4-trifluoro-3-(trifluoromethyl)-1,2$l^{6}-oxathietane-2,2-dione
• IUPAC Traditional name: 3,4,4-trifluoro-3-(trifluoromethyl)-1,2$l^{6}-oxathietane-2,2-dione
• Synonyms: 3,4,4-Trifluoro-3-(trifluoromethyl)-1,2-oxathietane 2,2-dioxide; Hexafluoro(3-methyl-1,2-oxathietane 2,2-dioxide); Perfluoro(3-methyl-1,2-oxathietane 2,2-dioxide); 1,2,2-Trifluoro-2-hydroxy-1-(trifluoromethyl)-ethanesulfonic acid sultone

Database IDs

• CAS Number: 773-15-9
• MDL Number: MFCD00082475
• PubChem SID: 160973627
• PubChem CID: 2776240

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2670395
• LogD (pH = 7.4): 2.2670395
• Log P: 2.2670395
• Molar Refractivity: 24.8768 cm^3
• Polarizability: 10.820038 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 45.6°C; 47°C

Safety Information

• Storage Warning: Corrosive/Keep Cold/Moisture Sensitive/Lachrymatory; IRRITANT, KEEP COLD
• TSCA Listed: false

Product Information

• Purity: 98%

DETAILS

Apollo Scientific Ltd - PC9181

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