tetrafluoro-1,2$l^{6}-oxathietane-2,2-dione

• ChemBase ID: 93599
• Molecular Formular: C2F4O3S
• Molecular Mass: 180.0782128
• Monoisotopic Mass: 179.95042774
• SMILES: O1C(F)(F)C(S1(=O)=O)(F)F
• Canonical SMILES: FC1(F)C(F)(F)OS1(=O)=O
• InChI: InChI=1S/C2F4O3S/c3-1(4)2(5,6)10(7,8)9-1
• InChIKey: ZMSRCMWBEGLBAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrafluoro-1,2$l^{6}-oxathietane-2,2-dione
• IUPAC Traditional name: tetrafluoro-1,2$l^{6}-oxathietane-2,2-dione
• Synonyms: 3,3,4,4-Tetrafluoro-1,2-oxathietane 2,2-dioxide; Perfluoro(1,2-oxathietane 2,2-dioxide)

Database IDs

• CAS Number: 697-18-7
• MDL Number: MFCD04039191
• PubChem SID: 162080284
• PubChem CID: 69678

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3254498
• LogD (pH = 7.4): 1.3254498
• Log P: 1.3254498
• Molar Refractivity: 20.5992 cm^3
• Polarizability: 8.923987 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -35°C
• Boiling Point: 41-42°C
• Density: 1.692
• Refractive Index: 1.3148

Safety Information

• Storage Warning: Corrosive/Harmful

DETAILS

Apollo Scientific Ltd - PC10051

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