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

C12H13ClFNO3S — CID 63844683

IUPAC1-(4-chloro-2-fluorophenyl)sulfonylpiperidine-4-carbaldehyde
SMILESO=CC1CCN(S(=O)(=O)c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C12H13ClFNO3S/c13-10-1-2-12(11(14)7-10)19(17,18)15-5-3-9(8-16)4-6-15/h1-2,7-9H,3-6H2
InChIKeyLNTUHCQWSZEEQK-UHFFFAOYSA-N
MW305.76 g/mol
LogP2.08
Rot. Bonds3

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

1-(4-chloro-2-fluorophenyl)sulfonylpiperidine-4-carbaldehyde (PubChem CID 63844683) has the molecular formula C12H13ClFNO3S and a molecular weight of 305.76 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)sulfonylpiperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)sulfonylpiperidine-4-carbaldehyde
PubChem CID63844683
Molecular FormulaC12H13ClFNO3S
Molecular Weight305.76 g/mol
Exact Mass305.03
IUPAC Name1-(4-chloro-2-fluorophenyl)sulfonylpiperidine-4-carbaldehyde
SMILESO=CC1CCN(S(=O)(=O)c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C12H13ClFNO3S/c13-10-1-2-12(11(14)7-10)19(17,18)15-5-3-9(8-16)4-6-15/h1-2,7-9H,3-6H2
InChIKeyLNTUHCQWSZEEQK-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)sulfonylpiperidin-4-ol
CID 43394316
1-(4-chloro-2-fluorophenyl)sulfonylpiperidine-3-carbaldehyde
CID 63845886
1-(4-chloro-2-fluorophenyl)sulfonylpiperidine
CID 60639529
(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)sulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 55352164
(3S)-3-[4-(4-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide
CID 8818286
1-(3-fluoro-2-nitrophenyl)sulfonylpiperidine-4-carbaldehyde
CID 115993800
1-(4-chloro-2-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 18086440
(3aR,7aS)-2-(4-chloro-2-fluorophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 43598576
[4-(4-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]-(oxolan-2-yl)methanone
CID 51169379
[1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]methanol
CID 66570215

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)sulfonylpiperidine-4-carbaldehyde?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)sulfonylpiperidine-4-carbaldehyde (CID 63844683) is 1-(4-chloro-2-fluorophenyl)sulfonylpiperidine-4-carbaldehyde.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)sulfonylpiperidine-4-carbaldehyde?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)sulfonylpiperidine-4-carbaldehyde is O=CC1CCN(S(=O)(=O)c2ccc(Cl)cc2F)CC1.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)sulfonylpiperidine-4-carbaldehyde?
The InChIKey is LNTUHCQWSZEEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO3S/c13-10-1-2-12(11(14)7-10)19(17,18)15-5-3-9(8-16)4-6-15/h1-2,7-9H,3-6H2.
What are the key properties of 1-(4-chloro-2-fluorophenyl)sulfonylpiperidine-4-carbaldehyde?
1-(4-chloro-2-fluorophenyl)sulfonylpiperidine-4-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-4-carbaldehyde is sourced from PubChem (CID 63844683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).