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2264-25-7 molecular structure
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sodium 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate

ChemBase ID: 93326
Molecular Formular: C7HF12NaO2
Molecular Mass: 368.0522484
Monoisotopic Mass: 367.96826219
SMILES and InChIs

SMILES:
[Na+].FC(F)(C(=O)[O-])C(C(F)(C(F)(F)C(C(F)F)(F)F)F)(F)F
Canonical SMILES:
FC(C(C(C(C(C(C(=O)[O-])(F)F)(F)F)(F)F)(F)F)(F)F)F.[Na+]
InChI:
InChI=1S/C7H2F12O2.Na/c8-1(9)3(10,11)5(14,15)7(18,19)6(16,17)4(12,13)2(20)21;/h1H,(H,20,21);/q;+1/p-1
InChIKey:
SZWOFFNEMGRGMA-UHFFFAOYSA-M

Cite this record

CBID:93326 http://www.chembase.cn/molecule-93326.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate
IUPAC Traditional name
sodium 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate
Synonyms
Sodium 7H-perfluoroheptanoate
CAS Number
2264-25-7
MDL Number
MFCD00155772
PubChem SID
162080011
PubChem CID
23669130

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 23669130 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -1.3553421  H Acceptors
H Donor LogD (pH = 5.5) 0.39417335 
LogD (pH = 7.4) 0.39397097  Log P 3.923436 
Molar Refractivity 46.9413 cm3 Polarizability 14.495909 Å3
Polar Surface Area 40.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
250(dec.)°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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