bis[(1R)-2,2,3,3,4,4,5,5,5-nonafluoro-1-phenylpentyl] phenyl phosphate

C28H17F18O4P — CID 99683434

IUPACbis[(1R)-2,2,3,3,4,4,5,5,5-nonafluoro-1-phenylpentyl] phenyl phosphate
SMILESO=P(Oc1ccccc1)(O[C@H](c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O[C@H](c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C28H17F18O4P/c29-21(30,23(33,34)25(37,38)27(41,42)43)19(16-10-4-1-5-11-16)49-51(47,48-18-14-8-3-9-15-18)50-20(17-12-6-2-7-13-17)22(31,32)24(35,36)26(39,40)28(44,45)46/h1-15,19-20H/t19-,20-/m1/s1
InChIKeyYPPNORZEXLOFMQ-WOJBJXKFSA-N
MW790.38 g/mol
LogP11.63
Rot. Bonds14

About bis[(1R)-2,2,3,3,4,4,5,5,5-nonafluoro-1-phenylpentyl] phenyl phosphate

bis[(1R)-2,2,3,3,4,4,5,5,5-nonafluoro-1-phenylpentyl] phenyl phosphate (PubChem CID 99683434) has the molecular formula C28H17F18O4P and a molecular weight of 790.38 g/mol. Its IUPAC name is bis[(1R)-2,2,3,3,4,4,5,5,5-nonafluoro-1-phenylpentyl] phenyl phosphate.

Molecular Properties

Compound Namebis[(1R)-2,2,3,3,4,4,5,5,5-nonafluoro-1-phenylpentyl] phenyl phosphate
PubChem CID99683434
Molecular FormulaC28H17F18O4P
Molecular Weight790.38 g/mol
Exact Mass790.06
IUPAC Namebis[(1R)-2,2,3,3,4,4,5,5,5-nonafluoro-1-phenylpentyl] phenyl phosphate
SMILESO=P(Oc1ccccc1)(O[C@H](c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O[C@H](c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C28H17F18O4P/c29-21(30,23(33,34)25(37,38)27(41,42)43)19(16-10-4-1-5-11-16)49-51(47,48-18-14-8-3-9-15-18)50-20(17-12-6-2-7-13-17)22(31,32)24(35,36)26(39,40)28(44,45)46/h1-15,19-20H/t19-,20-/m1/s1
InChIKeyYPPNORZEXLOFMQ-WOJBJXKFSA-N
XLogP11.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.38
LogP ≤ 511.63
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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Related Compounds

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CID 132503955
[3-(1-chloro-2,2,2-trifluoroethyl)phenyl] diphenyl phosphate
CID 3266050
triphenyl phosphate;hydrate
CID 66881958
bis(4-diphenoxyphosphoryloxyphenyl) phenyl phosphate
CID 58066863
2-methylpropane;triphenyl phosphate
CID 91193965
(2-fluorophenyl) (3,3,4,4,5,5,6,6,6-nonafluoro-1-trimethylsilylhexan-2-yl) (4-propan-2-ylphenyl) phosphate
CID 23421954
1-fluoro-4-[methyl-[(1S)-2,2,2-trifluoro-1-phenylethoxy]phosphoryl]oxybenzene
CID 11864620
chloro diphenyl phosphate;hydrate
CID 70610879
phenyl-(2,2,3,3-tetrafluoro-1-phenylbutoxy)phosphinic acid
CID 58071529
(2,2-dichloro-1-diphenylphosphoryloxy-3,3,3-trifluoropropyl)benzene
CID 4227058

Frequently Asked Questions

What is the IUPAC name of bis[(1R)-2,2,3,3,4,4,5,5,5-nonafluoro-1-phenylpentyl] phenyl phosphate?
The IUPAC name of bis[(1R)-2,2,3,3,4,4,5,5,5-nonafluoro-1-phenylpentyl] phenyl phosphate (CID 99683434) is bis[(1R)-2,2,3,3,4,4,5,5,5-nonafluoro-1-phenylpentyl] phenyl phosphate.
What is the SMILES notation for bis[(1R)-2,2,3,3,4,4,5,5,5-nonafluoro-1-phenylpentyl] phenyl phosphate?
The canonical SMILES for bis[(1R)-2,2,3,3,4,4,5,5,5-nonafluoro-1-phenylpentyl] phenyl phosphate is O=P(Oc1ccccc1)(O[C@H](c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O[C@H](c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of bis[(1R)-2,2,3,3,4,4,5,5,5-nonafluoro-1-phenylpentyl] phenyl phosphate?
The InChIKey is YPPNORZEXLOFMQ-WOJBJXKFSA-N. The full InChI is InChI=1S/C28H17F18O4P/c29-21(30,23(33,34)25(37,38)27(41,42)43)19(16-10-4-1-5-11-16)49-51(47,48-18-14-8-3-9-15-18)50-20(17-12-6-2-7-13-17)22(31,32)24(35,36)26(39,40)28(44,45)46/h1-15,19-20H/t19-,20-/m1/s1.
What are the key properties of bis[(1R)-2,2,3,3,4,4,5,5,5-nonafluoro-1-phenylpentyl] phenyl phosphate?
bis[(1R)-2,2,3,3,4,4,5,5,5-nonafluoro-1-phenylpentyl] phenyl phosphate has a molecular weight of 790.38 g/mol, XLogP of 11.63, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(1R)-2,2,3,3,4,4,5,5,5-nonafluoro-1-phenylpentyl] phenyl phosphate is sourced from PubChem (CID 99683434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).