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697-18-7 molecular structure
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tetrafluoro-1,2$l^{6}-oxathietane-2,2-dione

ChemBase ID: 93599
Molecular Formular: C2F4O3S
Molecular Mass: 180.0782128
Monoisotopic Mass: 179.95042774
SMILES and InChIs

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

Cite this record

CBID:93599 http://www.chembase.cn/molecule-93599.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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)
CAS Number
697-18-7
MDL Number
MFCD04039191
PubChem SID
162080284
PubChem CID
69678

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 69678 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3254498  LogD (pH = 7.4) 1.3254498 
Log P 1.3254498  Molar Refractivity 20.5992 cm3
Polarizability 8.923987 Å3 Polar Surface Area 43.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
-35°C expand Show data source
Boiling Point
41-42°C expand Show data source
Density
1.692 expand Show data source
Refractive Index
1.3148 expand Show data source
Storage Warning
Corrosive/Harmful expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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