1,1,1,4,4,5,5,7,7,7-decafluoroheptan-3-yl dihydrogen phosphate

C7H7F10O4P — CID 118676581

IUPAC1,1,1,4,4,5,5,7,7,7-decafluoroheptan-3-yl dihydrogen phosphate
SMILESO=P(O)(O)OC(CC(F)(F)F)C(F)(F)C(F)(F)CC(F)(F)F
InChIInChI=1S/C7H7F10O4P/c8-4(9,2-6(13,14)15)7(16,17)3(1-5(10,11)12)21-22(18,19)20/h3H,1-2H2,(H2,18,19,20)
InChIKeyOQURFEIQHXRBKJ-UHFFFAOYSA-N
MW376.08 g/mol
LogP3.64
Rot. Bonds6

About 1,1,1,4,4,5,5,7,7,7-decafluoroheptan-3-yl dihydrogen phosphate

1,1,1,4,4,5,5,7,7,7-decafluoroheptan-3-yl dihydrogen phosphate (PubChem CID 118676581) has the molecular formula C7H7F10O4P and a molecular weight of 376.08 g/mol. Its IUPAC name is 1,1,1,4,4,5,5,7,7,7-decafluoroheptan-3-yl dihydrogen phosphate.

Molecular Properties

Compound Name1,1,1,4,4,5,5,7,7,7-decafluoroheptan-3-yl dihydrogen phosphate
PubChem CID118676581
Molecular FormulaC7H7F10O4P
Molecular Weight376.08 g/mol
Exact Mass375.99
IUPAC Name1,1,1,4,4,5,5,7,7,7-decafluoroheptan-3-yl dihydrogen phosphate
SMILESO=P(O)(O)OC(CC(F)(F)F)C(F)(F)C(F)(F)CC(F)(F)F
InChIInChI=1S/C7H7F10O4P/c8-4(9,2-6(13,14)15)7(16,17)3(1-5(10,11)12)21-22(18,19)20/h3H,1-2H2,(H2,18,19,20)
InChIKeyOQURFEIQHXRBKJ-UHFFFAOYSA-N
XLogP3.64
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.08
LogP ≤ 53.64
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

1,1,1,5,5,5-hexafluoropentan-3-yl dihydrogen phosphate
CID 87107506
1,1,1,5,5,5-hexafluoropentan-3-ylphosphonic acid
CID 22270252
(1,1,1-trifluoro-5-prop-2-ynyloct-7-yn-2-yl) dihydrogen phosphate
CID 175304100
(3,3,4,6,6,6-hexafluoro-2-methylhexan-2-yl)phosphonic acid
CID 150136088
bis(1,1,2,2,4,4,4-heptafluorobutoxy)phosphorylmethanol
CID 175360213
1-phosphonooxyethyl dihydrogen phosphate
CID 14930911
trifluoromethyl dihydrogen phosphate
CID 23129820
[(2R,3S)-1,3,4-trihydroxy-3-methylbutan-2-yl] dihydrogen phosphate
CID 130248101
[8,8,8-trifluoro-6-(2,2,2-trifluoroethyl)octyl] dihydrogen phosphate
CID 153322597
6,6,7,7,8,8,9-heptafluorononan-3-yl dihydrogen phosphate
CID 87919228
4,4,4-trifluoro-2-phosphonobutanoic acid
CID 90279964
2,2-dimethylheptan-3-yl dihydrogen phosphate
CID 151613956

Frequently Asked Questions

What is the IUPAC name of 1,1,1,4,4,5,5,7,7,7-decafluoroheptan-3-yl dihydrogen phosphate?
The IUPAC name of 1,1,1,4,4,5,5,7,7,7-decafluoroheptan-3-yl dihydrogen phosphate (CID 118676581) is 1,1,1,4,4,5,5,7,7,7-decafluoroheptan-3-yl dihydrogen phosphate.
What is the SMILES notation for 1,1,1,4,4,5,5,7,7,7-decafluoroheptan-3-yl dihydrogen phosphate?
The canonical SMILES for 1,1,1,4,4,5,5,7,7,7-decafluoroheptan-3-yl dihydrogen phosphate is O=P(O)(O)OC(CC(F)(F)F)C(F)(F)C(F)(F)CC(F)(F)F.
What is the InChIKey of 1,1,1,4,4,5,5,7,7,7-decafluoroheptan-3-yl dihydrogen phosphate?
The InChIKey is OQURFEIQHXRBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F10O4P/c8-4(9,2-6(13,14)15)7(16,17)3(1-5(10,11)12)21-22(18,19)20/h3H,1-2H2,(H2,18,19,20).
What are the key properties of 1,1,1,4,4,5,5,7,7,7-decafluoroheptan-3-yl dihydrogen phosphate?
1,1,1,4,4,5,5,7,7,7-decafluoroheptan-3-yl dihydrogen phosphate has a molecular weight of 376.08 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,4,4,5,5,7,7,7-decafluoroheptan-3-yl dihydrogen phosphate is sourced from PubChem (CID 118676581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).