3-fluoro-4-[methyl(2-methylsulfonylethyl)amino]benzaldehyde

C11H14FNO3S — CID 79850741

IUPAC3-fluoro-4-[methyl(2-methylsulfonylethyl)amino]benzaldehyde
SMILESCN(CCS(C)(=O)=O)c1ccc(C=O)cc1F
InChIInChI=1S/C11H14FNO3S/c1-13(5-6-17(2,15)16)11-4-3-9(8-14)7-10(11)12/h3-4,7-8H,5-6H2,1-2H3
InChIKeyODSKJFPIGINROX-UHFFFAOYSA-N
MW259.30 g/mol
LogP1.12
Rot. Bonds5

About 3-fluoro-4-[methyl(2-methylsulfonylethyl)amino]benzaldehyde

3-fluoro-4-[methyl(2-methylsulfonylethyl)amino]benzaldehyde (PubChem CID 79850741) has the molecular formula C11H14FNO3S and a molecular weight of 259.30 g/mol. Its IUPAC name is 3-fluoro-4-[methyl(2-methylsulfonylethyl)amino]benzaldehyde.

Molecular Properties

Compound Name3-fluoro-4-[methyl(2-methylsulfonylethyl)amino]benzaldehyde
PubChem CID79850741
Molecular FormulaC11H14FNO3S
Molecular Weight259.30 g/mol
Exact Mass259.07
IUPAC Name3-fluoro-4-[methyl(2-methylsulfonylethyl)amino]benzaldehyde
SMILESCN(CCS(C)(=O)=O)c1ccc(C=O)cc1F
InChIInChI=1S/C11H14FNO3S/c1-13(5-6-17(2,15)16)11-4-3-9(8-14)7-10(11)12/h3-4,7-8H,5-6H2,1-2H3
InChIKeyODSKJFPIGINROX-UHFFFAOYSA-N
XLogP1.12
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[methyl(2-methylsulfonylethyl)amino]benzaldehyde?
The IUPAC name of 3-fluoro-4-[methyl(2-methylsulfonylethyl)amino]benzaldehyde (CID 79850741) is 3-fluoro-4-[methyl(2-methylsulfonylethyl)amino]benzaldehyde.
What is the SMILES notation for 3-fluoro-4-[methyl(2-methylsulfonylethyl)amino]benzaldehyde?
The canonical SMILES for 3-fluoro-4-[methyl(2-methylsulfonylethyl)amino]benzaldehyde is CN(CCS(C)(=O)=O)c1ccc(C=O)cc1F.
What is the InChIKey of 3-fluoro-4-[methyl(2-methylsulfonylethyl)amino]benzaldehyde?
The InChIKey is ODSKJFPIGINROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO3S/c1-13(5-6-17(2,15)16)11-4-3-9(8-14)7-10(11)12/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of 3-fluoro-4-[methyl(2-methylsulfonylethyl)amino]benzaldehyde?
3-fluoro-4-[methyl(2-methylsulfonylethyl)amino]benzaldehyde has a molecular weight of 259.30 g/mol, XLogP of 1.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[methyl(2-methylsulfonylethyl)amino]benzaldehyde is sourced from PubChem (CID 79850741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).