4-(trifluoromethylsulfonyl)benzaldehyde

C8H5F3O3S — CID 4175593

IUPAC4-(trifluoromethylsulfonyl)benzaldehyde
SMILESO=Cc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C8H5F3O3S/c9-8(10,11)15(13,14)7-3-1-6(5-12)2-4-7/h1-5H
InChIKeyPQZFIZUQWVOSSF-UHFFFAOYSA-N
MW238.19 g/mol
LogP1.79
Rot. Bonds2

About 4-(trifluoromethylsulfonyl)benzaldehyde

4-(trifluoromethylsulfonyl)benzaldehyde (PubChem CID 4175593) has the molecular formula C8H5F3O3S and a molecular weight of 238.19 g/mol. Its IUPAC name is 4-(trifluoromethylsulfonyl)benzaldehyde.

Molecular Properties

Compound Name4-(trifluoromethylsulfonyl)benzaldehyde
PubChem CID4175593
Molecular FormulaC8H5F3O3S
Molecular Weight238.19 g/mol
Exact Mass237.99
IUPAC Name4-(trifluoromethylsulfonyl)benzaldehyde
SMILESO=Cc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C8H5F3O3S/c9-8(10,11)15(13,14)7-3-1-6(5-12)2-4-7/h1-5H
InChIKeyPQZFIZUQWVOSSF-UHFFFAOYSA-N
XLogP1.79
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.19
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(Methylthio)benzaldehyde
CID 76985
4-(Methylsulfonyl)benzaldehyde
CID 220376
4-Methylsulfonylacetophenone
CID 82529
4-Methanesulfonyl-2-(trifluoromethyl)benzaldehyde
CID 51342018
2-(Phenylsulfonyl)benzaldehyde
CID 640916
4-Formylbenzenesulfonic acid
CID 79325
2-Methylsulfonylbenzaldehyde
CID 220377
4-Formylbenzene-1-sulfonyl chloride
CID 2759210
4'-(Trifluoromethylthio)acetophenone
CID 2777839
4-[(Trifluoromethyl)sulfanyl]benzaldehyde
CID 2777846
p-(Methylsulphinyl)benzaldehyde
CID 3015943
4-((tert-Butyl)sulphanyl)benzaldehyde
CID 11401312

Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethylsulfonyl)benzaldehyde?
The IUPAC name of 4-(trifluoromethylsulfonyl)benzaldehyde (CID 4175593) is 4-(trifluoromethylsulfonyl)benzaldehyde.
What is the SMILES notation for 4-(trifluoromethylsulfonyl)benzaldehyde?
The canonical SMILES for 4-(trifluoromethylsulfonyl)benzaldehyde is O=Cc1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 4-(trifluoromethylsulfonyl)benzaldehyde?
The InChIKey is PQZFIZUQWVOSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3O3S/c9-8(10,11)15(13,14)7-3-1-6(5-12)2-4-7/h1-5H.
What are the key properties of 4-(trifluoromethylsulfonyl)benzaldehyde?
4-(trifluoromethylsulfonyl)benzaldehyde has a molecular weight of 238.19 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethylsulfonyl)benzaldehyde is sourced from PubChem (CID 4175593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).