phenyl (2S)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate

C15H5F17O4 — CID 95240524

IUPACphenyl (2S)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate
SMILESO=C(Oc1ccccc1)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H5F17O4/c16-8(11(20,21)22,7(33)34-6-4-2-1-3-5-6)35-15(31,32)10(19,13(26,27)28)36-14(29,30)9(17,18)12(23,24)25/h1-5H/t8-,10+/m1/s1
InChIKeyMLKBOEILAZUIPH-SCZZXKLOSA-N
MW572.17 g/mol
LogP6.46
Rot. Bonds8

About phenyl (2S)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate

phenyl (2S)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate (PubChem CID 95240524) has the molecular formula C15H5F17O4 and a molecular weight of 572.17 g/mol. Its IUPAC name is phenyl (2S)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate.

Molecular Properties

Compound Namephenyl (2S)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate
PubChem CID95240524
Molecular FormulaC15H5F17O4
Molecular Weight572.17 g/mol
Exact Mass571.99
IUPAC Namephenyl (2S)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate
SMILESO=C(Oc1ccccc1)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H5F17O4/c16-8(11(20,21)22,7(33)34-6-4-2-1-3-5-6)35-15(31,32)10(19,13(26,27)28)36-14(29,30)9(17,18)12(23,24)25/h1-5H/t8-,10+/m1/s1
InChIKeyMLKBOEILAZUIPH-SCZZXKLOSA-N
XLogP6.46
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.17
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl (2S)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate?
The IUPAC name of phenyl (2S)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate (CID 95240524) is phenyl (2S)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate.
What is the SMILES notation for phenyl (2S)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate?
The canonical SMILES for phenyl (2S)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate is O=C(Oc1ccccc1)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of phenyl (2S)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate?
The InChIKey is MLKBOEILAZUIPH-SCZZXKLOSA-N. The full InChI is InChI=1S/C15H5F17O4/c16-8(11(20,21)22,7(33)34-6-4-2-1-3-5-6)35-15(31,32)10(19,13(26,27)28)36-14(29,30)9(17,18)12(23,24)25/h1-5H/t8-,10+/m1/s1.
What are the key properties of phenyl (2S)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate?
phenyl (2S)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate has a molecular weight of 572.17 g/mol, XLogP of 6.46, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (2S)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate is sourced from PubChem (CID 95240524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).