1-(methylsulfonylmethylsulfonyl)piperidine-3-carbaldehyde

C8H15NO5S2 — CID 82842702

IUPAC1-(methylsulfonylmethylsulfonyl)piperidine-3-carbaldehyde
SMILESCS(=O)(=O)CS(=O)(=O)N1CCCC(C=O)C1
InChIInChI=1S/C8H15NO5S2/c1-15(11,12)7-16(13,14)9-4-2-3-8(5-9)6-10/h6,8H,2-5,7H2,1H3
InChIKeyQEEPKTFWGTZPAN-UHFFFAOYSA-N
MW269.34 g/mol
LogP-0.77
Rot. Bonds4

About 1-(methylsulfonylmethylsulfonyl)piperidine-3-carbaldehyde

1-(methylsulfonylmethylsulfonyl)piperidine-3-carbaldehyde (PubChem CID 82842702) has the molecular formula C8H15NO5S2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 1-(methylsulfonylmethylsulfonyl)piperidine-3-carbaldehyde.

Molecular Properties

Compound Name1-(methylsulfonylmethylsulfonyl)piperidine-3-carbaldehyde
PubChem CID82842702
Molecular FormulaC8H15NO5S2
Molecular Weight269.34 g/mol
Exact Mass269.04
IUPAC Name1-(methylsulfonylmethylsulfonyl)piperidine-3-carbaldehyde
SMILESCS(=O)(=O)CS(=O)(=O)N1CCCC(C=O)C1
InChIInChI=1S/C8H15NO5S2/c1-15(11,12)7-16(13,14)9-4-2-3-8(5-9)6-10/h6,8H,2-5,7H2,1H3
InChIKeyQEEPKTFWGTZPAN-UHFFFAOYSA-N
XLogP-0.77
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 5-0.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 1-(methylsulfonylmethylsulfonyl)piperidine-3-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(methylsulfonylmethylsulfonyl)piperidine-4-carbaldehyde
CID 82842599
3-bromo-1-(methylsulfonylmethylsulfonyl)piperidine
CID 82842490
3-formyl-N,N-dimethylpiperidine-1-sulfonamide
CID 63845899
2-methyl-N-[[1-(methylsulfonylmethylsulfonyl)piperidin-3-yl]methyl]propan-1-amine
CID 82843502
1-(methylsulfonylmethylsulfonyl)pyrrolidin-3-ol
CID 82843149
1-(methylsulfonylmethylsulfonyl)piperidine-3-carboximidamide
CID 82843404
1-(2-pyridin-4-ylethylsulfonyl)piperidine-3-carbaldehyde
CID 63845727
ethyl (3S)-1-(methylsulfonylmethylsulfonyl)piperidine-3-carboxylate
CID 82843374
1-(2-methylpiperidin-1-yl)sulfonylpiperidine-3-carbaldehyde
CID 55258735
methyl N-(3-formylpiperidin-1-yl)sulfonylcarbamate
CID 114467155
1-(4-methylphenyl)sulfonylpiperidine-3-carbaldehyde
CID 63846066
1-(benzenesulfonyl)piperidine-3-carbaldehyde
CID 63845737

Frequently Asked Questions

What is the IUPAC name of 1-(methylsulfonylmethylsulfonyl)piperidine-3-carbaldehyde?
The IUPAC name of 1-(methylsulfonylmethylsulfonyl)piperidine-3-carbaldehyde (CID 82842702) is 1-(methylsulfonylmethylsulfonyl)piperidine-3-carbaldehyde.
What is the SMILES notation for 1-(methylsulfonylmethylsulfonyl)piperidine-3-carbaldehyde?
The canonical SMILES for 1-(methylsulfonylmethylsulfonyl)piperidine-3-carbaldehyde is CS(=O)(=O)CS(=O)(=O)N1CCCC(C=O)C1.
What is the InChIKey of 1-(methylsulfonylmethylsulfonyl)piperidine-3-carbaldehyde?
The InChIKey is QEEPKTFWGTZPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO5S2/c1-15(11,12)7-16(13,14)9-4-2-3-8(5-9)6-10/h6,8H,2-5,7H2,1H3.
What are the key properties of 1-(methylsulfonylmethylsulfonyl)piperidine-3-carbaldehyde?
1-(methylsulfonylmethylsulfonyl)piperidine-3-carbaldehyde has a molecular weight of 269.34 g/mol, XLogP of -0.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylsulfonylmethylsulfonyl)piperidine-3-carbaldehyde is sourced from PubChem (CID 82842702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).