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80220-63-9 molecular structure
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(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phosphonic acid

ChemBase ID: 98139
Molecular Formular: C10H6F17O3P
Molecular Mass: 528.0994554
Monoisotopic Mass: 527.97831042
SMILES and InChIs

SMILES:
P(=O)(CCC(F)(F)C(F)(F)C(F)(F)C(C(F)(F)C(C(C(F)(F)F)(F)F)(F)F)(F)F)(O)O
Canonical SMILES:
OP(=O)(CCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
InChI:
InChI=1S/C10H6F17O3P/c11-3(12,1-2-31(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30)
InChIKey:
CETXMCMQEXPPLV-UHFFFAOYSA-N

Cite this record

CBID:98139 http://www.chembase.cn/molecule-98139.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phosphonic acid
IUPAC Traditional name
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylphosphonic acid
Synonyms
(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodec-1-yl)phosphonic acid
(1H,1H,2H,2H-Heptadecafluorodec-1-yl)phosphonic acid
CAS Number
80220-63-9
PubChem SID
162084600
PubChem CID
22630493

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 22630493 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.806872  H Acceptors
H Donor LogD (pH = 5.5) 2.9616275 
LogD (pH = 7.4) 2.8927894  Log P 5.250791 
Molar Refractivity 59.8797 cm3 Polarizability 23.801083 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant/Keep Cold expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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