[2-(pentafluoro-λ6-sulfanyl)oxyphenyl] 2-(4-formylphenoxy)acetate

C15H11F5O5S — CID 177288016

IUPAC[2-(pentafluoro-λ6-sulfanyl)oxyphenyl] 2-(4-formylphenoxy)acetate
SMILESO=Cc1ccc(OCC(=O)Oc2ccccc2OS(F)(F)(F)(F)F)cc1
InChIInChI=1S/C15H11F5O5S/c16-26(17,18,19,20)25-14-4-2-1-3-13(14)24-15(22)10-23-12-7-5-11(9-21)6-8-12/h1-9H,10H2
InChIKeySZIULZVMDTZAGO-UHFFFAOYSA-N
MW398.31 g/mol
LogP5.08
Rot. Bonds7

About [2-(pentafluoro-λ6-sulfanyl)oxyphenyl] 2-(4-formylphenoxy)acetate

[2-(pentafluoro-λ6-sulfanyl)oxyphenyl] 2-(4-formylphenoxy)acetate (PubChem CID 177288016) has the molecular formula C15H11F5O5S and a molecular weight of 398.31 g/mol. Its IUPAC name is [2-(pentafluoro-λ6-sulfanyl)oxyphenyl] 2-(4-formylphenoxy)acetate.

Molecular Properties

Compound Name[2-(pentafluoro-λ6-sulfanyl)oxyphenyl] 2-(4-formylphenoxy)acetate
PubChem CID177288016
Molecular FormulaC15H11F5O5S
Molecular Weight398.31 g/mol
Exact Mass398.02
IUPAC Name[2-(pentafluoro-λ6-sulfanyl)oxyphenyl] 2-(4-formylphenoxy)acetate
SMILESO=Cc1ccc(OCC(=O)Oc2ccccc2OS(F)(F)(F)(F)F)cc1
InChIInChI=1S/C15H11F5O5S/c16-26(17,18,19,20)25-14-4-2-1-3-13(14)24-15(22)10-23-12-7-5-11(9-21)6-8-12/h1-9H,10H2
InChIKeySZIULZVMDTZAGO-UHFFFAOYSA-N
XLogP5.08
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.31
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(pentafluoro-λ6-sulfanyl)oxyphenyl] 2-(4-formylphenoxy)acetate?
The IUPAC name of [2-(pentafluoro-λ6-sulfanyl)oxyphenyl] 2-(4-formylphenoxy)acetate (CID 177288016) is [2-(pentafluoro-λ6-sulfanyl)oxyphenyl] 2-(4-formylphenoxy)acetate.
What is the SMILES notation for [2-(pentafluoro-λ6-sulfanyl)oxyphenyl] 2-(4-formylphenoxy)acetate?
The canonical SMILES for [2-(pentafluoro-λ6-sulfanyl)oxyphenyl] 2-(4-formylphenoxy)acetate is O=Cc1ccc(OCC(=O)Oc2ccccc2OS(F)(F)(F)(F)F)cc1.
What is the InChIKey of [2-(pentafluoro-λ6-sulfanyl)oxyphenyl] 2-(4-formylphenoxy)acetate?
The InChIKey is SZIULZVMDTZAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F5O5S/c16-26(17,18,19,20)25-14-4-2-1-3-13(14)24-15(22)10-23-12-7-5-11(9-21)6-8-12/h1-9H,10H2.
What are the key properties of [2-(pentafluoro-λ6-sulfanyl)oxyphenyl] 2-(4-formylphenoxy)acetate?
[2-(pentafluoro-λ6-sulfanyl)oxyphenyl] 2-(4-formylphenoxy)acetate has a molecular weight of 398.31 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(pentafluoro-λ6-sulfanyl)oxyphenyl] 2-(4-formylphenoxy)acetate is sourced from PubChem (CID 177288016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).