1-(methylsulfonylmethylsulfonyl)piperidine-4-carbaldehyde

C8H15NO5S2 — CID 82842599

IUPAC1-(methylsulfonylmethylsulfonyl)piperidine-4-carbaldehyde
SMILESCS(=O)(=O)CS(=O)(=O)N1CCC(C=O)CC1
InChIInChI=1S/C8H15NO5S2/c1-15(11,12)7-16(13,14)9-4-2-8(6-10)3-5-9/h6,8H,2-5,7H2,1H3
InChIKeyVDROJGQHESZJQH-UHFFFAOYSA-N
MW269.34 g/mol
LogP-0.77
Rot. Bonds4

About 1-(methylsulfonylmethylsulfonyl)piperidine-4-carbaldehyde

1-(methylsulfonylmethylsulfonyl)piperidine-4-carbaldehyde (PubChem CID 82842599) has the molecular formula C8H15NO5S2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 1-(methylsulfonylmethylsulfonyl)piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-(methylsulfonylmethylsulfonyl)piperidine-4-carbaldehyde
PubChem CID82842599
Molecular FormulaC8H15NO5S2
Molecular Weight269.34 g/mol
Exact Mass269.04
IUPAC Name1-(methylsulfonylmethylsulfonyl)piperidine-4-carbaldehyde
SMILESCS(=O)(=O)CS(=O)(=O)N1CCC(C=O)CC1
InChIInChI=1S/C8H15NO5S2/c1-15(11,12)7-16(13,14)9-4-2-8(6-10)3-5-9/h6,8H,2-5,7H2,1H3
InChIKeyVDROJGQHESZJQH-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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(methylsulfonylmethylsulfonyl)piperidine-4-carbaldehyde?
The IUPAC name of 1-(methylsulfonylmethylsulfonyl)piperidine-4-carbaldehyde (CID 82842599) is 1-(methylsulfonylmethylsulfonyl)piperidine-4-carbaldehyde.
What is the SMILES notation for 1-(methylsulfonylmethylsulfonyl)piperidine-4-carbaldehyde?
The canonical SMILES for 1-(methylsulfonylmethylsulfonyl)piperidine-4-carbaldehyde is CS(=O)(=O)CS(=O)(=O)N1CCC(C=O)CC1.
What is the InChIKey of 1-(methylsulfonylmethylsulfonyl)piperidine-4-carbaldehyde?
The InChIKey is VDROJGQHESZJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO5S2/c1-15(11,12)7-16(13,14)9-4-2-8(6-10)3-5-9/h6,8H,2-5,7H2,1H3.
What are the key properties of 1-(methylsulfonylmethylsulfonyl)piperidine-4-carbaldehyde?
1-(methylsulfonylmethylsulfonyl)piperidine-4-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-4-carbaldehyde is sourced from PubChem (CID 82842599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).