1-(2-chloro-5-fluorophenyl)sulfonylpiperidine-2-carbaldehyde

C12H13ClFNO3S — CID 105400762

IUPAC1-(2-chloro-5-fluorophenyl)sulfonylpiperidine-2-carbaldehyde
SMILESO=CC1CCCCN1S(=O)(=O)c1cc(F)ccc1Cl
InChIInChI=1S/C12H13ClFNO3S/c13-11-5-4-9(14)7-12(11)19(17,18)15-6-2-1-3-10(15)8-16/h4-5,7-8,10H,1-3,6H2
InChIKeyFCOBRAYPVDHJNG-UHFFFAOYSA-N
MW305.76 g/mol
LogP2.22
Rot. Bonds3

About 1-(2-chloro-5-fluorophenyl)sulfonylpiperidine-2-carbaldehyde

1-(2-chloro-5-fluorophenyl)sulfonylpiperidine-2-carbaldehyde (PubChem CID 105400762) has the molecular formula C12H13ClFNO3S and a molecular weight of 305.76 g/mol. Its IUPAC name is 1-(2-chloro-5-fluorophenyl)sulfonylpiperidine-2-carbaldehyde.

Molecular Properties

Compound Name1-(2-chloro-5-fluorophenyl)sulfonylpiperidine-2-carbaldehyde
PubChem CID105400762
Molecular FormulaC12H13ClFNO3S
Molecular Weight305.76 g/mol
Exact Mass305.03
IUPAC Name1-(2-chloro-5-fluorophenyl)sulfonylpiperidine-2-carbaldehyde
SMILESO=CC1CCCCN1S(=O)(=O)c1cc(F)ccc1Cl
InChIInChI=1S/C12H13ClFNO3S/c13-11-5-4-9(14)7-12(11)19(17,18)15-6-2-1-3-10(15)8-16/h4-5,7-8,10H,1-3,6H2
InChIKeyFCOBRAYPVDHJNG-UHFFFAOYSA-N
XLogP2.22
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 52.22
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-(2-chloro-5-fluorophenyl)sulfonylazepan-2-amine
CID 105400292
2-[(2S)-1-(2-chloro-5-fluorophenyl)sulfonylpiperidin-2-yl]acetamide
CID 95632899
1-[1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-2-one
CID 105400230
[1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 115752536
1-[1-(2-chloro-5-fluorophenyl)sulfonylpiperidin-2-yl]ethanol
CID 84590364
(1S)-1-[(2S)-1-(2-chloro-5-fluorophenyl)sulfonylpiperidin-2-yl]ethanamine
CID 124570360
(2R)-1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 103862709
(2S)-1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 103862650
2-(3-bromopropyl)-1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidine
CID 105400680
1-(2-chloro-5-fluorophenyl)sulfonyl-2-isocyanatopyrrolidine
CID 105400275
1-(2-chloro-5-fluorophenyl)sulfonyl-2-(chloromethyl)-3-methylpyrrolidine
CID 102788517
1-(2-chloro-6-methylphenyl)sulfonylpiperidine-2-carbaldehyde
CID 59367764

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-fluorophenyl)sulfonylpiperidine-2-carbaldehyde?
The IUPAC name of 1-(2-chloro-5-fluorophenyl)sulfonylpiperidine-2-carbaldehyde (CID 105400762) is 1-(2-chloro-5-fluorophenyl)sulfonylpiperidine-2-carbaldehyde.
What is the SMILES notation for 1-(2-chloro-5-fluorophenyl)sulfonylpiperidine-2-carbaldehyde?
The canonical SMILES for 1-(2-chloro-5-fluorophenyl)sulfonylpiperidine-2-carbaldehyde is O=CC1CCCCN1S(=O)(=O)c1cc(F)ccc1Cl.
What is the InChIKey of 1-(2-chloro-5-fluorophenyl)sulfonylpiperidine-2-carbaldehyde?
The InChIKey is FCOBRAYPVDHJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO3S/c13-11-5-4-9(14)7-12(11)19(17,18)15-6-2-1-3-10(15)8-16/h4-5,7-8,10H,1-3,6H2.
What are the key properties of 1-(2-chloro-5-fluorophenyl)sulfonylpiperidine-2-carbaldehyde?
1-(2-chloro-5-fluorophenyl)sulfonylpiperidine-2-carbaldehyde has a molecular weight of 305.76 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-fluorophenyl)sulfonylpiperidine-2-carbaldehyde is sourced from PubChem (CID 105400762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).