methanesulfonic acid;1-methylpiperidin-4-one

C7H15NO4S — CID 155024121

IUPACmethanesulfonic acid;1-methylpiperidin-4-one
SMILESCN1CCC(=O)CC1.CS(=O)(=O)O
InChIInChI=1S/C6H11NO.CH4O3S/c1-7-4-2-6(8)3-5-7;1-5(2,3)4/h2-5H2,1H3;1H3,(H,2,3,4)
InChIKeyQNZCAFVAQWWQGB-UHFFFAOYSA-N
MW209.27 g/mol
LogP-0.21
Rot. Bonds

About methanesulfonic acid;1-methylpiperidin-4-one

methanesulfonic acid;1-methylpiperidin-4-one (PubChem CID 155024121) has the molecular formula C7H15NO4S and a molecular weight of 209.27 g/mol. Its IUPAC name is methanesulfonic acid;1-methylpiperidin-4-one.

Molecular Properties

Compound Namemethanesulfonic acid;1-methylpiperidin-4-one
PubChem CID155024121
Molecular FormulaC7H15NO4S
Molecular Weight209.27 g/mol
Exact Mass209.07
IUPAC Namemethanesulfonic acid;1-methylpiperidin-4-one
SMILESCN1CCC(=O)CC1.CS(=O)(=O)O
InChIInChI=1S/C6H11NO.CH4O3S/c1-7-4-2-6(8)3-5-7;1-5(2,3)4/h2-5H2,1H3;1H3,(H,2,3,4)
InChIKeyQNZCAFVAQWWQGB-UHFFFAOYSA-N
XLogP-0.21
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
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;1-methylpiperidin-4-one?
The IUPAC name of methanesulfonic acid;1-methylpiperidin-4-one (CID 155024121) is methanesulfonic acid;1-methylpiperidin-4-one.
What is the SMILES notation for methanesulfonic acid;1-methylpiperidin-4-one?
The canonical SMILES for methanesulfonic acid;1-methylpiperidin-4-one is CN1CCC(=O)CC1.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;1-methylpiperidin-4-one?
The InChIKey is QNZCAFVAQWWQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO.CH4O3S/c1-7-4-2-6(8)3-5-7;1-5(2,3)4/h2-5H2,1H3;1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;1-methylpiperidin-4-one?
methanesulfonic acid;1-methylpiperidin-4-one has a molecular weight of 209.27 g/mol, XLogP of -0.21, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;1-methylpiperidin-4-one is sourced from PubChem (CID 155024121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).