2-fluoro-5-(trifluoromethylsulfanyl)benzaldehyde

C8H4F4OS — CID 90141225

IUPAC2-fluoro-5-(trifluoromethylsulfanyl)benzaldehyde
SMILESO=Cc1cc(SC(F)(F)F)ccc1F
InChIInChI=1S/C8H4F4OS/c9-7-2-1-6(3-5(7)4-13)14-8(10,11)12/h1-4H
InChIKeyUANJZKBXVFCAPV-UHFFFAOYSA-N
MW224.18 g/mol
LogP3.25
Rot. Bonds2

About 2-fluoro-5-(trifluoromethylsulfanyl)benzaldehyde

2-fluoro-5-(trifluoromethylsulfanyl)benzaldehyde (PubChem CID 90141225) has the molecular formula C8H4F4OS and a molecular weight of 224.18 g/mol. Its IUPAC name is 2-fluoro-5-(trifluoromethylsulfanyl)benzaldehyde.

Molecular Properties

Compound Name2-fluoro-5-(trifluoromethylsulfanyl)benzaldehyde
PubChem CID90141225
Molecular FormulaC8H4F4OS
Molecular Weight224.18 g/mol
Exact Mass223.99
IUPAC Name2-fluoro-5-(trifluoromethylsulfanyl)benzaldehyde
SMILESO=Cc1cc(SC(F)(F)F)ccc1F
InChIInChI=1S/C8H4F4OS/c9-7-2-1-6(3-5(7)4-13)14-8(10,11)12/h1-4H
InChIKeyUANJZKBXVFCAPV-UHFFFAOYSA-N
XLogP3.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.18
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(Methylthio)benzaldehyde
CID 76985
2-(Tert-Butylthio)Benzaldehyde
CID 2776920
3'-(Trifluoromethylthio)acetophenone
CID 2777838
4'-(Trifluoromethylthio)acetophenone
CID 2777839
4-[(Trifluoromethyl)sulfanyl]benzaldehyde
CID 2777846
4-((tert-Butyl)sulphanyl)benzaldehyde
CID 11401312
2-(Methylthio)benzaldehyde
CID 286443
4-(Pentafluoro-lambda6-sulfanyl)benzaldehyde
CID 2779207
4-(Trifluoromethylsulfonyl)benzaldehyde
CID 4175593
3-(Methylsulfanyl)benzaldehyde
CID 12721171
4-[(Difluoromethyl)sulfanyl]benzaldehyde
CID 14421292
3-Sulfanylbenzaldehyde
CID 14946834

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(trifluoromethylsulfanyl)benzaldehyde?
The IUPAC name of 2-fluoro-5-(trifluoromethylsulfanyl)benzaldehyde (CID 90141225) is 2-fluoro-5-(trifluoromethylsulfanyl)benzaldehyde.
What is the SMILES notation for 2-fluoro-5-(trifluoromethylsulfanyl)benzaldehyde?
The canonical SMILES for 2-fluoro-5-(trifluoromethylsulfanyl)benzaldehyde is O=Cc1cc(SC(F)(F)F)ccc1F.
What is the InChIKey of 2-fluoro-5-(trifluoromethylsulfanyl)benzaldehyde?
The InChIKey is UANJZKBXVFCAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F4OS/c9-7-2-1-6(3-5(7)4-13)14-8(10,11)12/h1-4H.
What are the key properties of 2-fluoro-5-(trifluoromethylsulfanyl)benzaldehyde?
2-fluoro-5-(trifluoromethylsulfanyl)benzaldehyde has a molecular weight of 224.18 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(trifluoromethylsulfanyl)benzaldehyde is sourced from PubChem (CID 90141225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).