(2,2,3,3,4,4,4-heptafluoro-1-phenylbutyl) diphenyl phosphate

C22H16F7O4P — CID 4650015

IUPAC(2,2,3,3,4,4,4-heptafluoro-1-phenylbutyl) diphenyl phosphate
SMILESO=P(Oc1ccccc1)(Oc1ccccc1)OC(c1ccccc1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H16F7O4P/c23-20(24,21(25,26)22(27,28)29)19(16-10-4-1-5-11-16)33-34(30,31-17-12-6-2-7-13-17)32-18-14-8-3-9-15-18/h1-15,19H
InChIKeyYFFAYDLVDYQFCZ-UHFFFAOYSA-N
MW508.33 g/mol
LogP7.84
Rot. Bonds9

About (2,2,3,3,4,4,4-heptafluoro-1-phenylbutyl) diphenyl phosphate

(2,2,3,3,4,4,4-heptafluoro-1-phenylbutyl) diphenyl phosphate (PubChem CID 4650015) has the molecular formula C22H16F7O4P and a molecular weight of 508.33 g/mol. Its IUPAC name is (2,2,3,3,4,4,4-heptafluoro-1-phenylbutyl) diphenyl phosphate.

Molecular Properties

Compound Name(2,2,3,3,4,4,4-heptafluoro-1-phenylbutyl) diphenyl phosphate
PubChem CID4650015
Molecular FormulaC22H16F7O4P
Molecular Weight508.33 g/mol
Exact Mass508.07
IUPAC Name(2,2,3,3,4,4,4-heptafluoro-1-phenylbutyl) diphenyl phosphate
SMILESO=P(Oc1ccccc1)(Oc1ccccc1)OC(c1ccccc1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H16F7O4P/c23-20(24,21(25,26)22(27,28)29)19(16-10-4-1-5-11-16)33-34(30,31-17-12-6-2-7-13-17)32-18-14-8-3-9-15-18/h1-15,19H
InChIKeyYFFAYDLVDYQFCZ-UHFFFAOYSA-N
XLogP7.84
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.33
LogP ≤ 57.84
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 (2,2,3,3,4,4,4-heptafluoro-1-phenylbutyl) diphenyl phosphate?
The IUPAC name of (2,2,3,3,4,4,4-heptafluoro-1-phenylbutyl) diphenyl phosphate (CID 4650015) is (2,2,3,3,4,4,4-heptafluoro-1-phenylbutyl) diphenyl phosphate.
What is the SMILES notation for (2,2,3,3,4,4,4-heptafluoro-1-phenylbutyl) diphenyl phosphate?
The canonical SMILES for (2,2,3,3,4,4,4-heptafluoro-1-phenylbutyl) diphenyl phosphate is O=P(Oc1ccccc1)(Oc1ccccc1)OC(c1ccccc1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (2,2,3,3,4,4,4-heptafluoro-1-phenylbutyl) diphenyl phosphate?
The InChIKey is YFFAYDLVDYQFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F7O4P/c23-20(24,21(25,26)22(27,28)29)19(16-10-4-1-5-11-16)33-34(30,31-17-12-6-2-7-13-17)32-18-14-8-3-9-15-18/h1-15,19H.
What are the key properties of (2,2,3,3,4,4,4-heptafluoro-1-phenylbutyl) diphenyl phosphate?
(2,2,3,3,4,4,4-heptafluoro-1-phenylbutyl) diphenyl phosphate has a molecular weight of 508.33 g/mol, XLogP of 7.84, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,3,3,4,4,4-heptafluoro-1-phenylbutyl) diphenyl phosphate is sourced from PubChem (CID 4650015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).