methyl sulfate;piperidin-1-ium-4-one

C6H13NO5S — CID 87566208

IUPACmethyl sulfate;piperidin-1-ium-4-one
SMILESCOS(=O)(=O)[O-].O=C1CC[NH2+]CC1
InChIInChI=1S/C5H9NO.CH4O4S/c7-5-1-3-6-4-2-5;1-5-6(2,3)4/h6H,1-4H2;1H3,(H,2,3,4)
InChIKeyFTPNKNXRDPFTMK-UHFFFAOYSA-N
MW211.24 g/mol
LogP-1.99
Rot. Bonds1

About methyl sulfate;piperidin-1-ium-4-one

methyl sulfate;piperidin-1-ium-4-one (PubChem CID 87566208) has the molecular formula C6H13NO5S and a molecular weight of 211.24 g/mol. Its IUPAC name is methyl sulfate;piperidin-1-ium-4-one.

Molecular Properties

Compound Namemethyl sulfate;piperidin-1-ium-4-one
PubChem CID87566208
Molecular FormulaC6H13NO5S
Molecular Weight211.24 g/mol
Exact Mass211.05
IUPAC Namemethyl sulfate;piperidin-1-ium-4-one
SMILESCOS(=O)(=O)[O-].O=C1CC[NH2+]CC1
InChIInChI=1S/C5H9NO.CH4O4S/c7-5-1-3-6-4-2-5;1-5-6(2,3)4/h6H,1-4H2;1H3,(H,2,3,4)
InChIKeyFTPNKNXRDPFTMK-UHFFFAOYSA-N
XLogP-1.99
TPSA100.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 5-1.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl sulfate;piperidin-1-ium-4-one?
The IUPAC name of methyl sulfate;piperidin-1-ium-4-one (CID 87566208) is methyl sulfate;piperidin-1-ium-4-one.
What is the SMILES notation for methyl sulfate;piperidin-1-ium-4-one?
The canonical SMILES for methyl sulfate;piperidin-1-ium-4-one is COS(=O)(=O)[O-].O=C1CC[NH2+]CC1.
What is the InChIKey of methyl sulfate;piperidin-1-ium-4-one?
The InChIKey is FTPNKNXRDPFTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO.CH4O4S/c7-5-1-3-6-4-2-5;1-5-6(2,3)4/h6H,1-4H2;1H3,(H,2,3,4).
What are the key properties of methyl sulfate;piperidin-1-ium-4-one?
methyl sulfate;piperidin-1-ium-4-one has a molecular weight of 211.24 g/mol, XLogP of -1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl sulfate;piperidin-1-ium-4-one is sourced from PubChem (CID 87566208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).