[4-[4-(2,2,2-trifluoroacetyl)oxyphenyl]sulfonylphenyl] 2,2,2-trifluoroacetate

C16H8F6O6S — CID 91737351

IUPAC[4-[4-(2,2,2-trifluoroacetyl)oxyphenyl]sulfonylphenyl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1ccc(S(=O)(=O)c2ccc(OC(=O)C(F)(F)F)cc2)cc1)C(F)(F)F
InChIInChI=1S/C16H8F6O6S/c17-15(18,19)13(23)27-9-1-5-11(6-2-9)29(25,26)12-7-3-10(4-8-12)28-14(24)16(20,21)22/h1-8H
InChIKeyOGTZCLWLVATXQO-UHFFFAOYSA-N
MW442.29 g/mol
LogP3.45
Rot. Bonds4

About [4-[4-(2,2,2-trifluoroacetyl)oxyphenyl]sulfonylphenyl] 2,2,2-trifluoroacetate

[4-[4-(2,2,2-trifluoroacetyl)oxyphenyl]sulfonylphenyl] 2,2,2-trifluoroacetate (PubChem CID 91737351) has the molecular formula C16H8F6O6S and a molecular weight of 442.29 g/mol. Its IUPAC name is [4-[4-(2,2,2-trifluoroacetyl)oxyphenyl]sulfonylphenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[4-(2,2,2-trifluoroacetyl)oxyphenyl]sulfonylphenyl] 2,2,2-trifluoroacetate
PubChem CID91737351
Molecular FormulaC16H8F6O6S
Molecular Weight442.29 g/mol
Exact Mass441.99
IUPAC Name[4-[4-(2,2,2-trifluoroacetyl)oxyphenyl]sulfonylphenyl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1ccc(S(=O)(=O)c2ccc(OC(=O)C(F)(F)F)cc2)cc1)C(F)(F)F
InChIInChI=1S/C16H8F6O6S/c17-15(18,19)13(23)27-9-1-5-11(6-2-9)29(25,26)12-7-3-10(4-8-12)28-14(24)16(20,21)22/h1-8H
InChIKeyOGTZCLWLVATXQO-UHFFFAOYSA-N
XLogP3.45
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.29
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(2,2,2-trifluoroacetyl)oxyphenyl]sulfonylphenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-[4-(2,2,2-trifluoroacetyl)oxyphenyl]sulfonylphenyl] 2,2,2-trifluoroacetate (CID 91737351) is [4-[4-(2,2,2-trifluoroacetyl)oxyphenyl]sulfonylphenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[4-(2,2,2-trifluoroacetyl)oxyphenyl]sulfonylphenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-[4-(2,2,2-trifluoroacetyl)oxyphenyl]sulfonylphenyl] 2,2,2-trifluoroacetate is O=C(Oc1ccc(S(=O)(=O)c2ccc(OC(=O)C(F)(F)F)cc2)cc1)C(F)(F)F.
What is the InChIKey of [4-[4-(2,2,2-trifluoroacetyl)oxyphenyl]sulfonylphenyl] 2,2,2-trifluoroacetate?
The InChIKey is OGTZCLWLVATXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F6O6S/c17-15(18,19)13(23)27-9-1-5-11(6-2-9)29(25,26)12-7-3-10(4-8-12)28-14(24)16(20,21)22/h1-8H.
What are the key properties of [4-[4-(2,2,2-trifluoroacetyl)oxyphenyl]sulfonylphenyl] 2,2,2-trifluoroacetate?
[4-[4-(2,2,2-trifluoroacetyl)oxyphenyl]sulfonylphenyl] 2,2,2-trifluoroacetate has a molecular weight of 442.29 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2,2,2-trifluoroacetyl)oxyphenyl]sulfonylphenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 91737351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).