[4-[4-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl]sulfonylphenyl] 2,2,3,3,3-pentafluoropropanoate

C18H8F10O6S — CID 91741062

IUPAC[4-[4-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl]sulfonylphenyl] 2,2,3,3,3-pentafluoropropanoate
SMILESO=C(Oc1ccc(S(=O)(=O)c2ccc(OC(=O)C(F)(F)C(F)(F)F)cc2)cc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H8F10O6S/c19-15(20,17(23,24)25)13(29)33-9-1-5-11(6-2-9)35(31,32)12-7-3-10(4-8-12)34-14(30)16(21,22)18(26,27)28/h1-8H
InChIKeyOHHQHNJYZJQZMP-UHFFFAOYSA-N
MW542.30 g/mol
LogP4.73
Rot. Bonds6

About [4-[4-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl]sulfonylphenyl] 2,2,3,3,3-pentafluoropropanoate

[4-[4-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl]sulfonylphenyl] 2,2,3,3,3-pentafluoropropanoate (PubChem CID 91741062) has the molecular formula C18H8F10O6S and a molecular weight of 542.30 g/mol. Its IUPAC name is [4-[4-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl]sulfonylphenyl] 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Name[4-[4-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl]sulfonylphenyl] 2,2,3,3,3-pentafluoropropanoate
PubChem CID91741062
Molecular FormulaC18H8F10O6S
Molecular Weight542.30 g/mol
Exact Mass541.99
IUPAC Name[4-[4-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl]sulfonylphenyl] 2,2,3,3,3-pentafluoropropanoate
SMILESO=C(Oc1ccc(S(=O)(=O)c2ccc(OC(=O)C(F)(F)C(F)(F)F)cc2)cc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H8F10O6S/c19-15(20,17(23,24)25)13(29)33-9-1-5-11(6-2-9)35(31,32)12-7-3-10(4-8-12)34-14(30)16(21,22)18(26,27)28/h1-8H
InChIKeyOHHQHNJYZJQZMP-UHFFFAOYSA-N
XLogP4.73
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.30
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2,2,3,3,3-pentafluoropropanoate
CID 91744795
[4-[2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl]phenyl] 2,2,3,3,3-pentafluoropropanoate
CID 622275
(4-methoxyphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 532392
4-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxybenzenesulfonic acid
CID 3020605
[2-(2,2,3,3,3-pentafluoropropanoyloxy)-2-[4-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl]ethyl] 2,2,3,3,3-pentafluoropropanoate
CID 539201
[4-(2,2,3,3,3-pentafluoropropanoyloxy)-3-(2,2,2-trifluoroacetyl)phenyl] 2,2,3,3,3-pentafluoropropanoate
CID 91748761
[3-acetyl-4-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate
CID 91745219
(3-methylphenyl) 2,2,3,3,3-pentafluoropropanoate
CID 532724
Propanoic acid, 2,2-dimethyl-, 4-sulfophenyl ester, sodium salt (1:1)
CID 57369946
2,2,3,3-tetrafluoro-4-oxo-4-phenoxybutanoate
CID 164747391
[4-(4-hydroxyphenyl)sulfonylphenyl] 3-methylbut-2-enoate
CID 141006111
(4-methylsulfanylphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91716679

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl]sulfonylphenyl] 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of [4-[4-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl]sulfonylphenyl] 2,2,3,3,3-pentafluoropropanoate (CID 91741062) is [4-[4-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl]sulfonylphenyl] 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for [4-[4-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl]sulfonylphenyl] 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for [4-[4-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl]sulfonylphenyl] 2,2,3,3,3-pentafluoropropanoate is O=C(Oc1ccc(S(=O)(=O)c2ccc(OC(=O)C(F)(F)C(F)(F)F)cc2)cc1)C(F)(F)C(F)(F)F.
What is the InChIKey of [4-[4-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl]sulfonylphenyl] 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is OHHQHNJYZJQZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8F10O6S/c19-15(20,17(23,24)25)13(29)33-9-1-5-11(6-2-9)35(31,32)12-7-3-10(4-8-12)34-14(30)16(21,22)18(26,27)28/h1-8H.
What are the key properties of [4-[4-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl]sulfonylphenyl] 2,2,3,3,3-pentafluoropropanoate?
[4-[4-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl]sulfonylphenyl] 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 542.30 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl]sulfonylphenyl] 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 91741062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).