Methanesulfonic acid;piperidin-4-one

C₆H₁₃NO₄S — CID 155024087

About Methanesulfonic acid;piperidin-4-one

Methanesulfonic acid;piperidin-4-one (PubChem CID 155024087) has the molecular formula C₆H₁₃NO₄S and a molecular weight of 195.24 g/mol. Its IUPAC name is methanesulfonic acid;piperidin-4-one.

Molecular Properties

• Compound Name: Methanesulfonic acid;piperidin-4-one
• PubChem CID: 155024087
• Molecular Formula: C₆H₁₃NO₄S
• Molecular Weight: 195.24 g/mol
• Exact Mass: 195.06
• IUPAC Name: methanesulfonic acid;piperidin-4-one
• SMILES: CS(=O)(=O)O.O=C1CCNCC1
• InChI: InChI=1S/C5H9NO.CH4O3S/c7-5-1-3-6-4-2-5;1-5(2,3)4/h6H,1-4H2;1H3,(H,2,3,4)
• InChIKey: WDTRRSXUARSGKO-UHFFFAOYSA-N
• XLogP: -0.56
• TPSA: 83.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	195.24
LogP ≤ 5	-0.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methanesulfonic acid;piperidin-4-one?

The IUPAC name of Methanesulfonic acid;piperidin-4-one (CID 155024087) is methanesulfonic acid;piperidin-4-one.

What is the SMILES notation for Methanesulfonic acid;piperidin-4-one?

The canonical SMILES for Methanesulfonic acid;piperidin-4-one is CS(=O)(=O)O.O=C1CCNCC1.

What is the InChIKey of Methanesulfonic acid;piperidin-4-one?

The InChIKey is WDTRRSXUARSGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO.CH4O3S/c7-5-1-3-6-4-2-5;1-5(2,3)4/h6H,1-4H2;1H3,(H,2,3,4).

What are the key properties of Methanesulfonic acid;piperidin-4-one?

Methanesulfonic acid;piperidin-4-one has a molecular weight of 195.24 g/mol, XLogP of -0.56, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Methanesulfonic acid;piperidin-4-one is sourced from PubChem (CID 155024087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155024087 — identifiers, structure, computed properties (public domain)

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