3-fluoro-4-(2-methylsulfonylethylsulfanyl)benzaldehyde

C10H11FO3S2 — CID 63802172

IUPAC3-fluoro-4-(2-methylsulfonylethylsulfanyl)benzaldehyde
SMILESCS(=O)(=O)CCSc1ccc(C=O)cc1F
InChIInChI=1S/C10H11FO3S2/c1-16(13,14)5-4-15-10-3-2-8(7-12)6-9(10)11/h2-3,6-7H,4-5H2,1H3
InChIKeyXSAJUWWCWKYQDR-UHFFFAOYSA-N
MW262.33 g/mol
LogP1.77
Rot. Bonds5

About 3-fluoro-4-(2-methylsulfonylethylsulfanyl)benzaldehyde

3-fluoro-4-(2-methylsulfonylethylsulfanyl)benzaldehyde (PubChem CID 63802172) has the molecular formula C10H11FO3S2 and a molecular weight of 262.33 g/mol. Its IUPAC name is 3-fluoro-4-(2-methylsulfonylethylsulfanyl)benzaldehyde.

Molecular Properties

Compound Name3-fluoro-4-(2-methylsulfonylethylsulfanyl)benzaldehyde
PubChem CID63802172
Molecular FormulaC10H11FO3S2
Molecular Weight262.33 g/mol
Exact Mass262.01
IUPAC Name3-fluoro-4-(2-methylsulfonylethylsulfanyl)benzaldehyde
SMILESCS(=O)(=O)CCSc1ccc(C=O)cc1F
InChIInChI=1S/C10H11FO3S2/c1-16(13,14)5-4-15-10-3-2-8(7-12)6-9(10)11/h2-3,6-7H,4-5H2,1H3
InChIKeyXSAJUWWCWKYQDR-UHFFFAOYSA-N
XLogP1.77
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-(2-methoxyethylsulfanyl)benzaldehyde
CID 63803553
3-fluoro-4-[methyl(2-methylsulfonylethyl)amino]benzaldehyde
CID 79850741
3-fluoro-4-methylsulfonylbenzaldehyde
CID 21251732
3-fluoro-4-phenylsulfanylbenzaldehyde
CID 63803868
4-bromo-2-(2-methylsulfonylethylsulfanyl)aniline
CID 65342550
4-[2-(4-bromophenyl)sulfonylethylsulfanyl]-3-fluoroaniline
CID 43303568
1-[3,5-difluoro-4-(2-methylsulfonylethylsulfanyl)phenyl]butan-2-amine
CID 63835376
3,5-difluoro-4-methylsulfonylbenzaldehyde
CID 11499527
3-fluoro-4-(oxetan-3-ylsulfanyl)benzaldehyde
CID 79333448
4-(2-methylsulfonylethylsulfanyl)naphthalen-1-ol
CID 112596009
[2-ethylsulfanyl-6-(2-methylsulfonylethylsulfanyl)phenyl]methanamine
CID 113385985
3-fluoro-4-[2-methylpropyl(propan-2-yl)amino]benzaldehyde
CID 54999827

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(2-methylsulfonylethylsulfanyl)benzaldehyde?
The IUPAC name of 3-fluoro-4-(2-methylsulfonylethylsulfanyl)benzaldehyde (CID 63802172) is 3-fluoro-4-(2-methylsulfonylethylsulfanyl)benzaldehyde.
What is the SMILES notation for 3-fluoro-4-(2-methylsulfonylethylsulfanyl)benzaldehyde?
The canonical SMILES for 3-fluoro-4-(2-methylsulfonylethylsulfanyl)benzaldehyde is CS(=O)(=O)CCSc1ccc(C=O)cc1F.
What is the InChIKey of 3-fluoro-4-(2-methylsulfonylethylsulfanyl)benzaldehyde?
The InChIKey is XSAJUWWCWKYQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FO3S2/c1-16(13,14)5-4-15-10-3-2-8(7-12)6-9(10)11/h2-3,6-7H,4-5H2,1H3.
What are the key properties of 3-fluoro-4-(2-methylsulfonylethylsulfanyl)benzaldehyde?
3-fluoro-4-(2-methylsulfonylethylsulfanyl)benzaldehyde has a molecular weight of 262.33 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(2-methylsulfonylethylsulfanyl)benzaldehyde is sourced from PubChem (CID 63802172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).