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

C12H14FNO3S — CID 91363334

IUPAC1-(3-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carbaldehyde
SMILESCC1(C=O)CCCN1S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C12H14FNO3S/c1-12(9-15)6-3-7-14(12)18(16,17)11-5-2-4-10(13)8-11/h2,4-5,8-9H,3,6-7H2,1H3
InChIKeyAPPJOGCMWQIJEN-UHFFFAOYSA-N
MW271.31 g/mol
LogP1.57
Rot. Bonds3

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

1-(3-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carbaldehyde (PubChem CID 91363334) has the molecular formula C12H14FNO3S and a molecular weight of 271.31 g/mol. Its IUPAC name is 1-(3-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name1-(3-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carbaldehyde
PubChem CID91363334
Molecular FormulaC12H14FNO3S
Molecular Weight271.31 g/mol
Exact Mass271.07
IUPAC Name1-(3-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carbaldehyde
SMILESCC1(C=O)CCCN1S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C12H14FNO3S/c1-12(9-15)6-3-7-14(12)18(16,17)11-5-2-4-10(13)8-11/h2,4-5,8-9H,3,6-7H2,1H3
InChIKeyAPPJOGCMWQIJEN-UHFFFAOYSA-N
XLogP1.57
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.57
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

1-(4-Fluorophenyl)sulfonyl-1-azaspiro[4.4]nonan-9-one
CID 139256700
2-Pyrrolidinecarboxaldehyde, 1-[(4-methylphenyl)sulfonyl]-, (2S)-
CID 11459446
1-[(4-Methylphenyl)sulfonyl] 2-pyrrolidinecarboxaldehyde
CID 15614172
(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
(S)-1-(4-fluorophenylsulfonyl)-2-methylpyrrolidine-2-carboxylic acid
CID 54117902
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)sulfonyl-2-methylpyrrolidine-2-carboxylic acid
CID 64372497

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carbaldehyde?
The IUPAC name of 1-(3-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carbaldehyde (CID 91363334) is 1-(3-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carbaldehyde.
What is the SMILES notation for 1-(3-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carbaldehyde?
The canonical SMILES for 1-(3-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carbaldehyde is CC1(C=O)CCCN1S(=O)(=O)c1cccc(F)c1.
What is the InChIKey of 1-(3-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carbaldehyde?
The InChIKey is APPJOGCMWQIJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3S/c1-12(9-15)6-3-7-14(12)18(16,17)11-5-2-4-10(13)8-11/h2,4-5,8-9H,3,6-7H2,1H3.
What are the key properties of 1-(3-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carbaldehyde?
1-(3-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carbaldehyde has a molecular weight of 271.31 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carbaldehyde is sourced from PubChem (CID 91363334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).