3,5-bis(trifluoromethylsulfanyloxy)benzaldehyde

C9H4F6O3S2 — CID 144831537

IUPAC3,5-bis(trifluoromethylsulfanyloxy)benzaldehyde
SMILESO=Cc1cc(OSC(F)(F)F)cc(OSC(F)(F)F)c1
InChIInChI=1S/C9H4F6O3S2/c10-8(11,12)19-17-6-1-5(4-16)2-7(3-6)18-20-9(13,14)15/h1-4H
InChIKeyQYWGDWQKXMSONL-UHFFFAOYSA-N
MW338.25 g/mol
LogP4.59
Rot. Bonds5

About 3,5-bis(trifluoromethylsulfanyloxy)benzaldehyde

3,5-bis(trifluoromethylsulfanyloxy)benzaldehyde (PubChem CID 144831537) has the molecular formula C9H4F6O3S2 and a molecular weight of 338.25 g/mol. Its IUPAC name is 3,5-bis(trifluoromethylsulfanyloxy)benzaldehyde.

Molecular Properties

Compound Name3,5-bis(trifluoromethylsulfanyloxy)benzaldehyde
PubChem CID144831537
Molecular FormulaC9H4F6O3S2
Molecular Weight338.25 g/mol
Exact Mass337.95
IUPAC Name3,5-bis(trifluoromethylsulfanyloxy)benzaldehyde
SMILESO=Cc1cc(OSC(F)(F)F)cc(OSC(F)(F)F)c1
InChIInChI=1S/C9H4F6O3S2/c10-8(11,12)19-17-6-1-5(4-16)2-7(3-6)18-20-9(13,14)15/h1-4H
InChIKeyQYWGDWQKXMSONL-UHFFFAOYSA-N
XLogP4.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(trifluoromethylsulfanyloxy)benzaldehyde?
The IUPAC name of 3,5-bis(trifluoromethylsulfanyloxy)benzaldehyde (CID 144831537) is 3,5-bis(trifluoromethylsulfanyloxy)benzaldehyde.
What is the SMILES notation for 3,5-bis(trifluoromethylsulfanyloxy)benzaldehyde?
The canonical SMILES for 3,5-bis(trifluoromethylsulfanyloxy)benzaldehyde is O=Cc1cc(OSC(F)(F)F)cc(OSC(F)(F)F)c1.
What is the InChIKey of 3,5-bis(trifluoromethylsulfanyloxy)benzaldehyde?
The InChIKey is QYWGDWQKXMSONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F6O3S2/c10-8(11,12)19-17-6-1-5(4-16)2-7(3-6)18-20-9(13,14)15/h1-4H.
What are the key properties of 3,5-bis(trifluoromethylsulfanyloxy)benzaldehyde?
3,5-bis(trifluoromethylsulfanyloxy)benzaldehyde has a molecular weight of 338.25 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(trifluoromethylsulfanyloxy)benzaldehyde is sourced from PubChem (CID 144831537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).