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2,4,4,5,7,7,8,10,10,11,13,13,14,14,15,15,15-heptadecafluoro-2,5,8,11-tetrakis(trifluoromethyl)-3,6,9,12-tetraoxapentadecan-1-ol
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ChemBase ID:
94861
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Molecular Formular:
C15H3F29O5
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Molecular Mass:
814.1350128
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Monoisotopic Mass:
813.95174158
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SMILES and InChIs
SMILES:
O(C(F)(F)C(F)(C(F)(F)F)F)C(F)(C(F)(F)F)C(OC(C(F)(F)OC(F)(C(F)(F)F)C(OC(CO)(C(F)(F)F)F)(F)F)(F)C(F)(F)F)(F)F
Canonical SMILES:
OCC(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)F)(F)F)F)(F)F)F
InChI:
InChI=1S/C15H3F29O5/c16-2(1-45,7(22,23)24)46-13(39,40)4(19,9(28,29)30)48-15(43,44)6(21,11(34,35)36)49-14(41,42)5(20,10(31,32)33)47-12(37,38)3(17,18)8(25,26)27/h45H,1H2
InChIKey:
XWMIXYNBVNTPFV-UHFFFAOYSA-N
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Cite this record
CBID:94861 http://www.chembase.cn/molecule-94861.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2,4,4,5,7,7,8,10,10,11,13,13,14,14,15,15,15-heptadecafluoro-2,5,8,11-tetrakis(trifluoromethyl)-3,6,9,12-tetraoxapentadecan-1-ol
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IUPAC Traditional name
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2,4,4,5,7,7,8,10,10,11,13,13,14,14,15,15,15-heptadecafluoro-2,5,8,11-tetrakis(trifluoromethyl)-3,6,9,12-tetraoxapentadecan-1-ol
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Synonyms
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1H,1H-Perfluoro(2,5,8,11-tetramethyl-3,6,9,12-tetraoxapentadecan-1ol)
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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12.906801
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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10.683855
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LogD (pH = 7.4)
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10.683854
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Log P
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10.683855
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Molar Refractivity
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85.6406 cm3
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Polarizability
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33.242496 Å3
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Polar Surface Area
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57.15 Å2
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Rotatable Bonds
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18
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Safety Information
Bioassay(PubChem)
Storage Warning
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Irritant
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent