1-(2-methylsulfonylethylsulfonyl)piperidine-2-carbaldehyde

C9H17NO5S2 — CID 55258541

IUPAC1-(2-methylsulfonylethylsulfonyl)piperidine-2-carbaldehyde
SMILESCS(=O)(=O)CCS(=O)(=O)N1CCCCC1C=O
InChIInChI=1S/C9H17NO5S2/c1-16(12,13)6-7-17(14,15)10-5-3-2-4-9(10)8-11/h8-9H,2-7H2,1H3
InChIKeyGQUPVHQSUIRIRB-UHFFFAOYSA-N
MW283.37 g/mol
LogP-0.59
Rot. Bonds5

About 1-(2-methylsulfonylethylsulfonyl)piperidine-2-carbaldehyde

1-(2-methylsulfonylethylsulfonyl)piperidine-2-carbaldehyde (PubChem CID 55258541) has the molecular formula C9H17NO5S2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 1-(2-methylsulfonylethylsulfonyl)piperidine-2-carbaldehyde.

Molecular Properties

Compound Name1-(2-methylsulfonylethylsulfonyl)piperidine-2-carbaldehyde
PubChem CID55258541
Molecular FormulaC9H17NO5S2
Molecular Weight283.37 g/mol
Exact Mass283.05
IUPAC Name1-(2-methylsulfonylethylsulfonyl)piperidine-2-carbaldehyde
SMILESCS(=O)(=O)CCS(=O)(=O)N1CCCCC1C=O
InChIInChI=1S/C9H17NO5S2/c1-16(12,13)6-7-17(14,15)10-5-3-2-4-9(10)8-11/h8-9H,2-7H2,1H3
InChIKeyGQUPVHQSUIRIRB-UHFFFAOYSA-N
XLogP-0.59
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 5-0.59
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-(2-methylsulfonylethylsulfonyl)piperidine-2-carbaldehyde?
The IUPAC name of 1-(2-methylsulfonylethylsulfonyl)piperidine-2-carbaldehyde (CID 55258541) is 1-(2-methylsulfonylethylsulfonyl)piperidine-2-carbaldehyde.
What is the SMILES notation for 1-(2-methylsulfonylethylsulfonyl)piperidine-2-carbaldehyde?
The canonical SMILES for 1-(2-methylsulfonylethylsulfonyl)piperidine-2-carbaldehyde is CS(=O)(=O)CCS(=O)(=O)N1CCCCC1C=O.
What is the InChIKey of 1-(2-methylsulfonylethylsulfonyl)piperidine-2-carbaldehyde?
The InChIKey is GQUPVHQSUIRIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO5S2/c1-16(12,13)6-7-17(14,15)10-5-3-2-4-9(10)8-11/h8-9H,2-7H2,1H3.
What are the key properties of 1-(2-methylsulfonylethylsulfonyl)piperidine-2-carbaldehyde?
1-(2-methylsulfonylethylsulfonyl)piperidine-2-carbaldehyde has a molecular weight of 283.37 g/mol, XLogP of -0.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfonylethylsulfonyl)piperidine-2-carbaldehyde is sourced from PubChem (CID 55258541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).