4-fluoro-1-(4-fluorophenyl)sulfonyl-3-methylpyrrolidine-2-carbaldehyde

C12H13F2NO3S — CID 123305790

IUPAC4-fluoro-1-(4-fluorophenyl)sulfonyl-3-methylpyrrolidine-2-carbaldehyde
SMILESCC1C(F)CN(S(=O)(=O)c2ccc(F)cc2)C1C=O
InChIInChI=1S/C12H13F2NO3S/c1-8-11(14)6-15(12(8)7-16)19(17,18)10-4-2-9(13)3-5-10/h2-5,7-8,11-12H,6H2,1H3
InChIKeySRFJUSDBYFQLEK-UHFFFAOYSA-N
MW289.30 g/mol
LogP1.37
Rot. Bonds3

About 4-fluoro-1-(4-fluorophenyl)sulfonyl-3-methylpyrrolidine-2-carbaldehyde

4-fluoro-1-(4-fluorophenyl)sulfonyl-3-methylpyrrolidine-2-carbaldehyde (PubChem CID 123305790) has the molecular formula C12H13F2NO3S and a molecular weight of 289.30 g/mol. Its IUPAC name is 4-fluoro-1-(4-fluorophenyl)sulfonyl-3-methylpyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name4-fluoro-1-(4-fluorophenyl)sulfonyl-3-methylpyrrolidine-2-carbaldehyde
PubChem CID123305790
Molecular FormulaC12H13F2NO3S
Molecular Weight289.30 g/mol
Exact Mass289.06
IUPAC Name4-fluoro-1-(4-fluorophenyl)sulfonyl-3-methylpyrrolidine-2-carbaldehyde
SMILESCC1C(F)CN(S(=O)(=O)c2ccc(F)cc2)C1C=O
InChIInChI=1S/C12H13F2NO3S/c1-8-11(14)6-15(12(8)7-16)19(17,18)10-4-2-9(13)3-5-10/h2-5,7-8,11-12H,6H2,1H3
InChIKeySRFJUSDBYFQLEK-UHFFFAOYSA-N
XLogP1.37
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 51.37
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

2-Pyrrolidinecarboxaldehyde, 1-[(4-methylphenyl)sulfonyl]-, (2S)-
CID 11459446
1-[(4-Methylphenyl)sulfonyl] 2-pyrrolidinecarboxaldehyde
CID 15614172
1-(4-Fluorophenyl)sulfonylpiperidine-4-carbaldehyde
CID 18678517
(2S)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbaldehyde
CID 20794046
(2R)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbaldehyde
CID 28272094
(2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbaldehyde
CID 28272096
(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbaldehyde
CID 53640753
(2S)-1-(3-fluorophenyl)sulfonylpyrrolidine-2-carbaldehyde
CID 53995601
1-[1-(4-Fluorophenyl)sulfonylpyrrolidin-2-yl]-2,2-dimethylpropan-1-one
CID 59035431
1-(4-Fluorophenyl)sulfonylpiperidine-3-carbaldehyde
CID 63845912
1-(4-Fluorophenyl)sulfonylpyrrolidine-2-carbaldehyde
CID 82023455
(2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carbaldehyde
CID 88272239

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-(4-fluorophenyl)sulfonyl-3-methylpyrrolidine-2-carbaldehyde?
The IUPAC name of 4-fluoro-1-(4-fluorophenyl)sulfonyl-3-methylpyrrolidine-2-carbaldehyde (CID 123305790) is 4-fluoro-1-(4-fluorophenyl)sulfonyl-3-methylpyrrolidine-2-carbaldehyde.
What is the SMILES notation for 4-fluoro-1-(4-fluorophenyl)sulfonyl-3-methylpyrrolidine-2-carbaldehyde?
The canonical SMILES for 4-fluoro-1-(4-fluorophenyl)sulfonyl-3-methylpyrrolidine-2-carbaldehyde is CC1C(F)CN(S(=O)(=O)c2ccc(F)cc2)C1C=O.
What is the InChIKey of 4-fluoro-1-(4-fluorophenyl)sulfonyl-3-methylpyrrolidine-2-carbaldehyde?
The InChIKey is SRFJUSDBYFQLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO3S/c1-8-11(14)6-15(12(8)7-16)19(17,18)10-4-2-9(13)3-5-10/h2-5,7-8,11-12H,6H2,1H3.
What are the key properties of 4-fluoro-1-(4-fluorophenyl)sulfonyl-3-methylpyrrolidine-2-carbaldehyde?
4-fluoro-1-(4-fluorophenyl)sulfonyl-3-methylpyrrolidine-2-carbaldehyde has a molecular weight of 289.30 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-(4-fluorophenyl)sulfonyl-3-methylpyrrolidine-2-carbaldehyde is sourced from PubChem (CID 123305790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).