1,1,1,3,3,3-hexafluoropropan-2-yloxy-oxo-prop-2-ynoxyphosphanium

C6H4F6O3P+ — CID 121443362

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yloxy-oxo-prop-2-ynoxyphosphanium
SMILESC#CCO[P+](=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H4F6O3P/c1-2-3-14-16(13)15-4(5(7,8)9)6(10,11)12/h1,4H,3H2/q+1
InChIKeyHUJZUNSQTCEZAW-UHFFFAOYSA-N
MW269.06 g/mol
LogP2.80
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoropropan-2-yloxy-oxo-prop-2-ynoxyphosphanium

1,1,1,3,3,3-hexafluoropropan-2-yloxy-oxo-prop-2-ynoxyphosphanium (PubChem CID 121443362) has the molecular formula C6H4F6O3P+ and a molecular weight of 269.06 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yloxy-oxo-prop-2-ynoxyphosphanium.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yloxy-oxo-prop-2-ynoxyphosphanium
PubChem CID121443362
Molecular FormulaC6H4F6O3P+
Molecular Weight269.06 g/mol
Exact Mass268.98
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yloxy-oxo-prop-2-ynoxyphosphanium
SMILESC#CCO[P+](=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H4F6O3P/c1-2-3-14-16(13)15-4(5(7,8)9)6(10,11)12/h1,4H,3H2/q+1
InChIKeyHUJZUNSQTCEZAW-UHFFFAOYSA-N
XLogP2.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.06
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1,1,3,3,3-Hexafluoro-2-[methyl(prop-2-ynoxy)phosphoryl]oxypropane
CID 57398511
Bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-oxophosphanium
CID 6336379
Bis(1-fluoroprop-2-ynoxy)-oxophosphanium
CID 57304685
1,1,1,4,4,4-Hexafluorobutan-2-yloxy-hydroxy-oxophosphanium
CID 87734606
Oxo-prop-2-ynoxy-(2,2,2-trifluoroethoxy)phosphanium
CID 121443361
1,1,1,2,3,3-Hexafluoropropan-2-yl bis(prop-2-ynyl) phosphate
CID 139345096
Bis(prop-2-ynyl) trifluoromethyl phosphate
CID 139345117
Bis(2,2-difluoroethyl) 1,1,1,3,3,3-hexafluoropropan-2-yl phosphate
CID 153437771
1,1,1,3,3,3-Hexafluoropropan-2-yl bis(2,2,2-trifluoroethyl) phosphate
CID 153437780
1,1,1,3,3,3-Hexafluoropropan-2-yl bis(prop-2-ynyl) phosphate
CID 153983802
Prop-2-ynyl bis(trifluoromethyl) phosphate
CID 157902055
Prop-2-ynyl bis(2,2,2-trifluoroethyl) phosphate
CID 158083490

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yloxy-oxo-prop-2-ynoxyphosphanium?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yloxy-oxo-prop-2-ynoxyphosphanium (CID 121443362) is 1,1,1,3,3,3-hexafluoropropan-2-yloxy-oxo-prop-2-ynoxyphosphanium.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yloxy-oxo-prop-2-ynoxyphosphanium?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yloxy-oxo-prop-2-ynoxyphosphanium is C#CCO[P+](=O)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yloxy-oxo-prop-2-ynoxyphosphanium?
The InChIKey is HUJZUNSQTCEZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F6O3P/c1-2-3-14-16(13)15-4(5(7,8)9)6(10,11)12/h1,4H,3H2/q+1.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yloxy-oxo-prop-2-ynoxyphosphanium?
1,1,1,3,3,3-hexafluoropropan-2-yloxy-oxo-prop-2-ynoxyphosphanium has a molecular weight of 269.06 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yloxy-oxo-prop-2-ynoxyphosphanium is sourced from PubChem (CID 121443362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).