2,3,5-trifluoro-4-methylsulfonylbenzaldehyde

C8H5F3O3S — CID 117275451

IUPAC2,3,5-trifluoro-4-methylsulfonylbenzaldehyde
SMILESCS(=O)(=O)c1c(F)cc(C=O)c(F)c1F
InChIInChI=1S/C8H5F3O3S/c1-15(13,14)8-5(9)2-4(3-12)6(10)7(8)11/h2-3H,1H3
InChIKeyXVTGGMWHYXGIOD-UHFFFAOYSA-N
MW238.19 g/mol
LogP1.32
Rot. Bonds2

About 2,3,5-trifluoro-4-methylsulfonylbenzaldehyde

2,3,5-trifluoro-4-methylsulfonylbenzaldehyde (PubChem CID 117275451) has the molecular formula C8H5F3O3S and a molecular weight of 238.19 g/mol. Its IUPAC name is 2,3,5-trifluoro-4-methylsulfonylbenzaldehyde.

Molecular Properties

Compound Name2,3,5-trifluoro-4-methylsulfonylbenzaldehyde
PubChem CID117275451
Molecular FormulaC8H5F3O3S
Molecular Weight238.19 g/mol
Exact Mass237.99
IUPAC Name2,3,5-trifluoro-4-methylsulfonylbenzaldehyde
SMILESCS(=O)(=O)c1c(F)cc(C=O)c(F)c1F
InChIInChI=1S/C8H5F3O3S/c1-15(13,14)8-5(9)2-4(3-12)6(10)7(8)11/h2-3H,1H3
InChIKeyXVTGGMWHYXGIOD-UHFFFAOYSA-N
XLogP1.32
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 ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2,3,5-trifluoro-4-methylsulfonylbenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5-difluoro-4-methylsulfonylbenzaldehyde
CID 11499527
2,3,4,5-tetrafluorobenzaldehyde
CID 2734023
3-fluoro-4,5-bis(methylsulfonyl)benzaldehyde
CID 117275448
1-(2,3,5-trifluoro-4-methylsulfonylphenyl)ethanamine
CID 117385246
2-oxo-2-(2,3,5-trifluoro-4-methylsulfonylphenyl)acetic acid
CID 117453269
1-(2,3,5-trifluoro-4-methylsulfonylphenyl)propan-2-ol
CID 117424014
2,3-difluoro-4,5-dihydroxybenzaldehyde
CID 45120078
6-(2-aminoethyl)-2,4-difluoro-3-methylsulfonylphenol
CID 117380582
2,2-dimethyl-3-(2,3,5-trifluoro-4-methylsulfonylphenyl)propanoic acid
CID 117495261
6-(1-aminoethyl)-2,4-difluoro-3-methylsulfonylphenol
CID 117380581
6-(1-aminocyclobutyl)-2,4-difluoro-3-methylsulfonylphenol
CID 117444056
4,6-difluorobenzene-1,3-dicarbaldehyde
CID 11030259

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trifluoro-4-methylsulfonylbenzaldehyde?
The IUPAC name of 2,3,5-trifluoro-4-methylsulfonylbenzaldehyde (CID 117275451) is 2,3,5-trifluoro-4-methylsulfonylbenzaldehyde.
What is the SMILES notation for 2,3,5-trifluoro-4-methylsulfonylbenzaldehyde?
The canonical SMILES for 2,3,5-trifluoro-4-methylsulfonylbenzaldehyde is CS(=O)(=O)c1c(F)cc(C=O)c(F)c1F.
What is the InChIKey of 2,3,5-trifluoro-4-methylsulfonylbenzaldehyde?
The InChIKey is XVTGGMWHYXGIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3O3S/c1-15(13,14)8-5(9)2-4(3-12)6(10)7(8)11/h2-3H,1H3.
What are the key properties of 2,3,5-trifluoro-4-methylsulfonylbenzaldehyde?
2,3,5-trifluoro-4-methylsulfonylbenzaldehyde has a molecular weight of 238.19 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trifluoro-4-methylsulfonylbenzaldehyde is sourced from PubChem (CID 117275451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).