(1,1,1,2,2,4,4,5,5,5-decafluoro-3-methylpentan-3-yl) dihydrogen phosphate

C6H5F10O4P — CID 87463098

IUPAC(1,1,1,2,2,4,4,5,5,5-decafluoro-3-methylpentan-3-yl) dihydrogen phosphate
SMILESCC(OP(=O)(O)O)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H5F10O4P/c1-2(20-21(17,18)19,3(7,8)5(11,12)13)4(9,10)6(14,15)16/h1H3,(H2,17,18,19)
InChIKeySRSWWFJJLHBAQZ-UHFFFAOYSA-N
MW362.06 g/mol
LogP3.25
Rot. Bonds4

About (1,1,1,2,2,4,4,5,5,5-decafluoro-3-methylpentan-3-yl) dihydrogen phosphate

(1,1,1,2,2,4,4,5,5,5-decafluoro-3-methylpentan-3-yl) dihydrogen phosphate (PubChem CID 87463098) has the molecular formula C6H5F10O4P and a molecular weight of 362.06 g/mol. Its IUPAC name is (1,1,1,2,2,4,4,5,5,5-decafluoro-3-methylpentan-3-yl) dihydrogen phosphate.

Molecular Properties

Compound Name(1,1,1,2,2,4,4,5,5,5-decafluoro-3-methylpentan-3-yl) dihydrogen phosphate
PubChem CID87463098
Molecular FormulaC6H5F10O4P
Molecular Weight362.06 g/mol
Exact Mass361.98
IUPAC Name(1,1,1,2,2,4,4,5,5,5-decafluoro-3-methylpentan-3-yl) dihydrogen phosphate
SMILESCC(OP(=O)(O)O)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H5F10O4P/c1-2(20-21(17,18)19,3(7,8)5(11,12)13)4(9,10)6(14,15)16/h1H3,(H2,17,18,19)
InChIKeySRSWWFJJLHBAQZ-UHFFFAOYSA-N
XLogP3.25
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.06
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(trifluoromethyl)pentan-3-yl] dihydrogen phosphate
CID 87127911
[2,2,3,3,3-pentafluoro-1,1-bis(trimethylsilyl)propyl] dihydrogen phosphate
CID 87637334
trifluoromethyl dihydrogen phosphate
CID 23129820
[bromo(difluoro)methyl] dihydrogen phosphate
CID 141394885
(4-ethyl-1,1,1,2,2,3,3-heptafluorooctan-4-yl) dihydrogen phosphate
CID 87919185
[1,1,2,2,3-pentafluoro-3,3-bis(trimethylsilyl)propyl] dihydrogen phosphate
CID 87637332
1,1-difluoroethylphosphonic acid
CID 23183684
(1,1,2,4,5,5-hexafluoro-3-methylpentan-3-yl) dihydrogen phosphate
CID 118090901
(3-iodo-2,2,4,4-tetramethylpentan-3-yl) dihydrogen phosphate
CID 151636564
1,1,1,2,2,3,4,4,5,5,5-undecafluoropentan-3-ylphosphonic acid
CID 87154822
1,1,2,2,3,3,4,4,5-nonafluorohexyl dihydrogen phosphate
CID 87764852
1,1,1,2,2,2-hexafluoroethane;phosphoric acid
CID 159148142

Frequently Asked Questions

What is the IUPAC name of (1,1,1,2,2,4,4,5,5,5-decafluoro-3-methylpentan-3-yl) dihydrogen phosphate?
The IUPAC name of (1,1,1,2,2,4,4,5,5,5-decafluoro-3-methylpentan-3-yl) dihydrogen phosphate (CID 87463098) is (1,1,1,2,2,4,4,5,5,5-decafluoro-3-methylpentan-3-yl) dihydrogen phosphate.
What is the SMILES notation for (1,1,1,2,2,4,4,5,5,5-decafluoro-3-methylpentan-3-yl) dihydrogen phosphate?
The canonical SMILES for (1,1,1,2,2,4,4,5,5,5-decafluoro-3-methylpentan-3-yl) dihydrogen phosphate is CC(OP(=O)(O)O)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of (1,1,1,2,2,4,4,5,5,5-decafluoro-3-methylpentan-3-yl) dihydrogen phosphate?
The InChIKey is SRSWWFJJLHBAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F10O4P/c1-2(20-21(17,18)19,3(7,8)5(11,12)13)4(9,10)6(14,15)16/h1H3,(H2,17,18,19).
What are the key properties of (1,1,1,2,2,4,4,5,5,5-decafluoro-3-methylpentan-3-yl) dihydrogen phosphate?
(1,1,1,2,2,4,4,5,5,5-decafluoro-3-methylpentan-3-yl) dihydrogen phosphate has a molecular weight of 362.06 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1,2,2,4,4,5,5,5-decafluoro-3-methylpentan-3-yl) dihydrogen phosphate is sourced from PubChem (CID 87463098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).