3-(4-methylpiperidin-1-yl)propane-1-sulfonic acid

C9H19NO3S — CID 167111831

IUPAC3-(4-methylpiperidin-1-yl)propane-1-sulfonic acid
SMILESCC1CCN(CCCS(=O)(=O)O)CC1
InChIInChI=1S/C9H19NO3S/c1-9-3-6-10(7-4-9)5-2-8-14(11,12)13/h9H,2-8H2,1H3,(H,11,12,13)
InChIKeyMPYNQYICWKXOLO-UHFFFAOYSA-N
MW221.32 g/mol
LogP1.00
Rot. Bonds4

About 3-(4-methylpiperidin-1-yl)propane-1-sulfonic acid

3-(4-methylpiperidin-1-yl)propane-1-sulfonic acid (PubChem CID 167111831) has the molecular formula C9H19NO3S and a molecular weight of 221.32 g/mol. Its IUPAC name is 3-(4-methylpiperidin-1-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(4-methylpiperidin-1-yl)propane-1-sulfonic acid
PubChem CID167111831
Molecular FormulaC9H19NO3S
Molecular Weight221.32 g/mol
Exact Mass221.11
IUPAC Name3-(4-methylpiperidin-1-yl)propane-1-sulfonic acid
SMILESCC1CCN(CCCS(=O)(=O)O)CC1
InChIInChI=1S/C9H19NO3S/c1-9-3-6-10(7-4-9)5-2-8-14(11,12)13/h9H,2-8H2,1H3,(H,11,12,13)
InChIKeyMPYNQYICWKXOLO-UHFFFAOYSA-N
XLogP1.00
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methanesulfonic acid;4-methyl-1-propylpiperidine
CID 175583558
sodium;hydride;3-morpholin-4-ylpropane-1-sulfonic acid
CID 172999805
1-[3-(4-methylpiperidin-1-yl)propylsulfonyl]-4-propan-2-ylpiperazine
CID 69355171
3-(2-methylmorpholin-4-yl)propane-1-sulfonic acid
CID 118436012
4-methyl-1-[3-(2,4,6-trimethylphenyl)sulfonylpropyl]piperidine
CID 163441854
3-[3-(4-methylpiperidin-1-yl)propylsulfamoyl]propanoic acid
CID 43362077
3-[4-methyl-4-(3-sulfopropyl)piperazin-4-ium-1-yl]propane-1-sulfonic acid
CID 123500792
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]butane-1-sulfonic acid
CID 9248889
2-bromo-N-[3-(4-methylpiperidin-1-yl)propyl]acetamide
CID 63679463
10-[4-(2-hydroxyethyl)piperazin-1-yl]decane-1-sulfonic acid
CID 132598884
12-morpholin-4-yldodecane-1-sulfonic acid
CID 18415240
3-(4-methylpiperidin-1-yl)propane-1-sulfinate
CID 174398466

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperidin-1-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(4-methylpiperidin-1-yl)propane-1-sulfonic acid (CID 167111831) is 3-(4-methylpiperidin-1-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(4-methylpiperidin-1-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(4-methylpiperidin-1-yl)propane-1-sulfonic acid is CC1CCN(CCCS(=O)(=O)O)CC1.
What is the InChIKey of 3-(4-methylpiperidin-1-yl)propane-1-sulfonic acid?
The InChIKey is MPYNQYICWKXOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3S/c1-9-3-6-10(7-4-9)5-2-8-14(11,12)13/h9H,2-8H2,1H3,(H,11,12,13).
What are the key properties of 3-(4-methylpiperidin-1-yl)propane-1-sulfonic acid?
3-(4-methylpiperidin-1-yl)propane-1-sulfonic acid has a molecular weight of 221.32 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperidin-1-yl)propane-1-sulfonic acid is sourced from PubChem (CID 167111831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).