3,5-difluoro-4-methylsulfonylbenzaldehyde

C8H6F2O3S — CID 11499527

IUPAC3,5-difluoro-4-methylsulfonylbenzaldehyde
SMILESCS(=O)(=O)c1c(F)cc(C=O)cc1F
InChIInChI=1S/C8H6F2O3S/c1-14(12,13)8-6(9)2-5(4-11)3-7(8)10/h2-4H,1H3
InChIKeyUTVZEIJFGZPQEA-UHFFFAOYSA-N
MW220.20 g/mol
LogP1.18
Rot. Bonds2

About 3,5-difluoro-4-methylsulfonylbenzaldehyde

3,5-difluoro-4-methylsulfonylbenzaldehyde (PubChem CID 11499527) has the molecular formula C8H6F2O3S and a molecular weight of 220.20 g/mol. Its IUPAC name is 3,5-difluoro-4-methylsulfonylbenzaldehyde.

Molecular Properties

Compound Name3,5-difluoro-4-methylsulfonylbenzaldehyde
PubChem CID11499527
Molecular FormulaC8H6F2O3S
Molecular Weight220.20 g/mol
Exact Mass220.00
IUPAC Name3,5-difluoro-4-methylsulfonylbenzaldehyde
SMILESCS(=O)(=O)c1c(F)cc(C=O)cc1F
InChIInChI=1S/C8H6F2O3S/c1-14(12,13)8-6(9)2-5(4-11)3-7(8)10/h2-4H,1H3
InChIKeyUTVZEIJFGZPQEA-UHFFFAOYSA-N
XLogP1.18
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.20
LogP ≤ 51.18
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

3-fluoro-4,5-bis(methylsulfonyl)benzaldehyde
CID 117275448
2,3,5-trifluoro-4-methylsulfonylbenzaldehyde
CID 117275451
3-fluoro-4-methylsulfonylbenzaldehyde
CID 21251732
2-(3,5-difluoro-4-methylsulfonylphenyl)ethanamine
CID 117341937
1,3-difluoro-2-methylsulfonyl-5-phenylbenzene
CID 123960607
3,5-difluoro-4-[methyl(propan-2-yl)amino]benzaldehyde
CID 63052056
4-acetyl-3,5-difluorobenzaldehyde
CID 170901914
3-fluoro-4-(3-methylsulfonylphenoxy)benzaldehyde
CID 43807105
3-fluoro-4-hydroxy-5-methylbenzaldehyde
CID 58240544
3-fluoro-5-formyl-2-methoxybenzenesulfonyl chloride
CID 171009670
N-(3-fluoro-5-formylphenyl)methanesulfonamide
CID 119084410
3-fluoro-5-(4-formylphenyl)-4-methylbenzaldehyde
CID 135294106

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-methylsulfonylbenzaldehyde?
The IUPAC name of 3,5-difluoro-4-methylsulfonylbenzaldehyde (CID 11499527) is 3,5-difluoro-4-methylsulfonylbenzaldehyde.
What is the SMILES notation for 3,5-difluoro-4-methylsulfonylbenzaldehyde?
The canonical SMILES for 3,5-difluoro-4-methylsulfonylbenzaldehyde is CS(=O)(=O)c1c(F)cc(C=O)cc1F.
What is the InChIKey of 3,5-difluoro-4-methylsulfonylbenzaldehyde?
The InChIKey is UTVZEIJFGZPQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F2O3S/c1-14(12,13)8-6(9)2-5(4-11)3-7(8)10/h2-4H,1H3.
What are the key properties of 3,5-difluoro-4-methylsulfonylbenzaldehyde?
3,5-difluoro-4-methylsulfonylbenzaldehyde has a molecular weight of 220.20 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-methylsulfonylbenzaldehyde is sourced from PubChem (CID 11499527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).