tris(2,2,3,3,4,4,4-heptafluorobutyl) phosphate

C12H6F21O4P — CID 2778036

IUPACtris(2,2,3,3,4,4,4-heptafluorobutyl) phosphate
SMILESO=P(OCC(F)(F)C(F)(F)C(F)(F)F)(OCC(F)(F)C(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H6F21O4P/c13-4(14,7(19,20)10(25,26)27)1-35-38(34,36-2-5(15,16)8(21,22)11(28,29)30)37-3-6(17,18)9(23,24)12(31,32)33/h1-3H2
InChIKeySEKXXYCKRMKLQG-UHFFFAOYSA-N
MW644.11 g/mol
LogP7.64
Rot. Bonds12

About tris(2,2,3,3,4,4,4-heptafluorobutyl) phosphate

tris(2,2,3,3,4,4,4-heptafluorobutyl) phosphate (PubChem CID 2778036) has the molecular formula C12H6F21O4P and a molecular weight of 644.11 g/mol. Its IUPAC name is tris(2,2,3,3,4,4,4-heptafluorobutyl) phosphate.

Molecular Properties

Compound Nametris(2,2,3,3,4,4,4-heptafluorobutyl) phosphate
PubChem CID2778036
Molecular FormulaC12H6F21O4P
Molecular Weight644.11 g/mol
Exact Mass643.97
IUPAC Nametris(2,2,3,3,4,4,4-heptafluorobutyl) phosphate
SMILESO=P(OCC(F)(F)C(F)(F)C(F)(F)F)(OCC(F)(F)C(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H6F21O4P/c13-4(14,7(19,20)10(25,26)27)1-35-38(34,36-2-5(15,16)8(21,22)11(28,29)30)37-3-6(17,18)9(23,24)12(31,32)33/h1-3H2
InChIKeySEKXXYCKRMKLQG-UHFFFAOYSA-N
XLogP7.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.11
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(2,2,3,3,4,4,4-heptafluorobutyl) phosphate?
The IUPAC name of tris(2,2,3,3,4,4,4-heptafluorobutyl) phosphate (CID 2778036) is tris(2,2,3,3,4,4,4-heptafluorobutyl) phosphate.
What is the SMILES notation for tris(2,2,3,3,4,4,4-heptafluorobutyl) phosphate?
The canonical SMILES for tris(2,2,3,3,4,4,4-heptafluorobutyl) phosphate is O=P(OCC(F)(F)C(F)(F)C(F)(F)F)(OCC(F)(F)C(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of tris(2,2,3,3,4,4,4-heptafluorobutyl) phosphate?
The InChIKey is SEKXXYCKRMKLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F21O4P/c13-4(14,7(19,20)10(25,26)27)1-35-38(34,36-2-5(15,16)8(21,22)11(28,29)30)37-3-6(17,18)9(23,24)12(31,32)33/h1-3H2.
What are the key properties of tris(2,2,3,3,4,4,4-heptafluorobutyl) phosphate?
tris(2,2,3,3,4,4,4-heptafluorobutyl) phosphate has a molecular weight of 644.11 g/mol, XLogP of 7.64, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,2,3,3,4,4,4-heptafluorobutyl) phosphate is sourced from PubChem (CID 2778036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).