methanesulfonic acid;piperidin-4-one

C6H13NO4S — CID 155024087

IUPACmethanesulfonic acid;piperidin-4-one
SMILESCS(=O)(=O)O.O=C1CCNCC1
InChIInChI=1S/C5H9NO.CH4O3S/c7-5-1-3-6-4-2-5;1-5(2,3)4/h6H,1-4H2;1H3,(H,2,3,4)
InChIKeyWDTRRSXUARSGKO-UHFFFAOYSA-N
MW195.24 g/mol
LogP-0.56
Rot. Bonds

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 Namemethanesulfonic acid;piperidin-4-one
PubChem CID155024087
Molecular FormulaC6H13NO4S
Molecular Weight195.24 g/mol
Exact Mass195.06
IUPAC Namemethanesulfonic acid;piperidin-4-one
SMILESCS(=O)(=O)O.O=C1CCNCC1
InChIInChI=1S/C5H9NO.CH4O3S/c7-5-1-3-6-4-2-5;1-5(2,3)4/h6H,1-4H2;1H3,(H,2,3,4)
InChIKeyWDTRRSXUARSGKO-UHFFFAOYSA-N
XLogP-0.56
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).