1-(4-chloro-2-fluorophenyl)sulfonylpiperidine-3-carbaldehyde

C12H13ClFNO3S — CID 63845886

IUPAC1-(4-chloro-2-fluorophenyl)sulfonylpiperidine-3-carbaldehyde
SMILESO=CC1CCCN(S(=O)(=O)c2ccc(Cl)cc2F)C1
InChIInChI=1S/C12H13ClFNO3S/c13-10-3-4-12(11(14)6-10)19(17,18)15-5-1-2-9(7-15)8-16/h3-4,6,8-9H,1-2,5,7H2
InChIKeySXIJBFDSBSVJSG-UHFFFAOYSA-N
MW305.76 g/mol
LogP2.08
Rot. Bonds3

About 1-(4-chloro-2-fluorophenyl)sulfonylpiperidine-3-carbaldehyde

1-(4-chloro-2-fluorophenyl)sulfonylpiperidine-3-carbaldehyde (PubChem CID 63845886) has the molecular formula C12H13ClFNO3S and a molecular weight of 305.76 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)sulfonylpiperidine-3-carbaldehyde.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)sulfonylpiperidine-3-carbaldehyde
PubChem CID63845886
Molecular FormulaC12H13ClFNO3S
Molecular Weight305.76 g/mol
Exact Mass305.03
IUPAC Name1-(4-chloro-2-fluorophenyl)sulfonylpiperidine-3-carbaldehyde
SMILESO=CC1CCCN(S(=O)(=O)c2ccc(Cl)cc2F)C1
InChIInChI=1S/C12H13ClFNO3S/c13-10-3-4-12(11(14)6-10)19(17,18)15-5-1-2-9(7-15)8-16/h3-4,6,8-9H,1-2,5,7H2
InChIKeySXIJBFDSBSVJSG-UHFFFAOYSA-N
XLogP2.08
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 ≤ 52.08
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-chloro-2-fluorophenyl)sulfonylpiperidine-4-carbaldehyde
CID 63844683
1-(4-chloro-2-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 18086440
1-(4-chloro-2-fluorophenyl)sulfonylpiperidine
CID 60639529
1-[1-(4-chloro-2-fluorophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119961191
1-(4-bromo-3-fluorophenyl)sulfonylpiperidine-3-carbaldehyde
CID 107652875
(3S,4R)-1-(4-chloro-2-fluorophenyl)sulfonylpyrrolidine-3,4-diol
CID 79410117
1-(4-chloro-2-fluorophenyl)sulfonyl-N-methylpyrrolidin-3-amine;hydrochloride
CID 119963060
1-(4-chloro-2-fluorophenyl)sulfonylpiperidin-4-ol
CID 43394316
1-(2-bromophenyl)sulfonylpiperidine-3-carbaldehyde
CID 63846227
1-(5-chlorothiophen-2-yl)sulfonylpiperidine-3-carbaldehyde
CID 63845902
1-(benzenesulfonyl)piperidine-3-carbaldehyde
CID 63845737
1-(2,4-difluorophenyl)sulfonyl-3-fluoropiperidine
CID 142458057

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)sulfonylpiperidine-3-carbaldehyde?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)sulfonylpiperidine-3-carbaldehyde (CID 63845886) is 1-(4-chloro-2-fluorophenyl)sulfonylpiperidine-3-carbaldehyde.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)sulfonylpiperidine-3-carbaldehyde?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)sulfonylpiperidine-3-carbaldehyde is O=CC1CCCN(S(=O)(=O)c2ccc(Cl)cc2F)C1.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)sulfonylpiperidine-3-carbaldehyde?
The InChIKey is SXIJBFDSBSVJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO3S/c13-10-3-4-12(11(14)6-10)19(17,18)15-5-1-2-9(7-15)8-16/h3-4,6,8-9H,1-2,5,7H2.
What are the key properties of 1-(4-chloro-2-fluorophenyl)sulfonylpiperidine-3-carbaldehyde?
1-(4-chloro-2-fluorophenyl)sulfonylpiperidine-3-carbaldehyde has a molecular weight of 305.76 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)sulfonylpiperidine-3-carbaldehyde is sourced from PubChem (CID 63845886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).