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78225-99-7 molecular structure
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tridecafluoroheptanoyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate

ChemBase ID: 100617
Molecular Formular: C14F26O3
Molecular Mass: 710.1064832
Monoisotopic Mass: 709.94322758
SMILES and InChIs

SMILES:
O(C(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Canonical SMILES:
O=C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OC(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI:
InChI=1S/C14F26O3/c15-3(16,5(19,20)7(23,24)9(27,28)11(31,32)13(35,36)37)1(41)43-2(42)4(17,18)6(21,22)8(25,26)10(29,30)12(33,34)14(38,39)40
InChIKey:
NWDZSYHMBYNCRO-UHFFFAOYSA-N

Cite this record

CBID:100617 http://www.chembase.cn/molecule-100617.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tridecafluoroheptanoyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate
IUPAC Traditional name
tridecafluoroheptanoyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate
Synonyms
Perfluoroheptanoic anhydride
CAS Number
78225-99-7
MDL Number
MFCD00156011
PubChem SID
162086572
PubChem CID
2776124

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2776124 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 8.958565  LogD (pH = 7.4) 8.958565 
Log P 8.958565  Molar Refractivity 70.7824 cm3
Polarizability 28.538847 Å3 Polar Surface Area 43.37 Å2
Rotatable Bonds 14  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Corrosive/Moisture Sensitive expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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