3-(1-methyl-4-oxopiperidin-1-ium-1-yl)propane-1-sulfonic acid

C9H18NO4S+ — CID 2309027

IUPAC3-(1-methyl-4-oxopiperidin-1-ium-1-yl)propane-1-sulfonic acid
SMILESC[N+]1(CCCS(=O)(=O)O)CCC(=O)CC1
InChIInChI=1S/C9H17NO4S/c1-10(5-2-8-15(12,13)14)6-3-9(11)4-7-10/h2-8H2,1H3/p+1
InChIKeyIUTHGLHHDUXKFQ-UHFFFAOYSA-O
MW236.31 g/mol
LogP0.07
Rot. Bonds4

About 3-(1-methyl-4-oxopiperidin-1-ium-1-yl)propane-1-sulfonic acid

3-(1-methyl-4-oxopiperidin-1-ium-1-yl)propane-1-sulfonic acid (PubChem CID 2309027) has the molecular formula C9H18NO4S+ and a molecular weight of 236.31 g/mol. Its IUPAC name is 3-(1-methyl-4-oxopiperidin-1-ium-1-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(1-methyl-4-oxopiperidin-1-ium-1-yl)propane-1-sulfonic acid
PubChem CID2309027
Molecular FormulaC9H18NO4S+
Molecular Weight236.31 g/mol
Exact Mass236.10
IUPAC Name3-(1-methyl-4-oxopiperidin-1-ium-1-yl)propane-1-sulfonic acid
SMILESC[N+]1(CCCS(=O)(=O)O)CCC(=O)CC1
InChIInChI=1S/C9H17NO4S/c1-10(5-2-8-15(12,13)14)6-3-9(11)4-7-10/h2-8H2,1H3/p+1
InChIKeyIUTHGLHHDUXKFQ-UHFFFAOYSA-O
XLogP0.07
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-(1-Piperidinylsulfonyl)butan-2-one
CID 129875276
1-(Propylsulfonyl)piperidin-4-one
CID 20885112
1-(Ethanesulfonyl)piperidin-4-one
CID 18400215
Ethene;1-propan-2-ylsulfonylpiperidin-4-one
CID 18673824
1-(Propane-2-sulfonyl)-piperidin-4-one
CID 18673825
4-Piperidinone,1-[2-(methylsulfonyl)ethyl]-
CID 21061237
1-Butylsulfonylpiperidin-4-one
CID 22633629
4-[Dimethyl(3-oxopentyl)azaniumyl]butane-1-sulfonate
CID 58196105
3-[Dimethyl(3-oxopentyl)azaniumyl]propane-1-sulfonate
CID 58196107
2-(4-Oxopiperidin-1-yl)ethanesulfinate
CID 68041662
N-methyl-2-(4-oxopiperidin-1-yl)ethanesulfonamide
CID 68371130
1-Ethyl-1-methylpiperidin-1-ium-4-one;hydrogen sulfate
CID 87618778

Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-4-oxopiperidin-1-ium-1-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(1-methyl-4-oxopiperidin-1-ium-1-yl)propane-1-sulfonic acid (CID 2309027) is 3-(1-methyl-4-oxopiperidin-1-ium-1-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(1-methyl-4-oxopiperidin-1-ium-1-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(1-methyl-4-oxopiperidin-1-ium-1-yl)propane-1-sulfonic acid is C[N+]1(CCCS(=O)(=O)O)CCC(=O)CC1.
What is the InChIKey of 3-(1-methyl-4-oxopiperidin-1-ium-1-yl)propane-1-sulfonic acid?
The InChIKey is IUTHGLHHDUXKFQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H17NO4S/c1-10(5-2-8-15(12,13)14)6-3-9(11)4-7-10/h2-8H2,1H3/p+1.
What are the key properties of 3-(1-methyl-4-oxopiperidin-1-ium-1-yl)propane-1-sulfonic acid?
3-(1-methyl-4-oxopiperidin-1-ium-1-yl)propane-1-sulfonic acid has a molecular weight of 236.31 g/mol, XLogP of 0.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-4-oxopiperidin-1-ium-1-yl)propane-1-sulfonic acid is sourced from PubChem (CID 2309027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).