3-[3-(hydroxymethyl)piperidin-1-yl]propane-1-sulfonic acid

C9H19NO4S — CID 11976702

IUPAC3-[3-(hydroxymethyl)piperidin-1-yl]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCN1CCCC(CO)C1
InChIInChI=1S/C9H19NO4S/c11-8-9-3-1-4-10(7-9)5-2-6-15(12,13)14/h9,11H,1-8H2,(H,12,13,14)
InChIKeyBDCMDRBMZKPVRU-UHFFFAOYSA-N
MW237.32 g/mol
LogP-0.03
Rot. Bonds5

About 3-[3-(hydroxymethyl)piperidin-1-yl]propane-1-sulfonic acid

3-[3-(hydroxymethyl)piperidin-1-yl]propane-1-sulfonic acid (PubChem CID 11976702) has the molecular formula C9H19NO4S and a molecular weight of 237.32 g/mol. Its IUPAC name is 3-[3-(hydroxymethyl)piperidin-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[3-(hydroxymethyl)piperidin-1-yl]propane-1-sulfonic acid
PubChem CID11976702
Molecular FormulaC9H19NO4S
Molecular Weight237.32 g/mol
Exact Mass237.10
IUPAC Name3-[3-(hydroxymethyl)piperidin-1-yl]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCN1CCCC(CO)C1
InChIInChI=1S/C9H19NO4S/c11-8-9-3-1-4-10(7-9)5-2-6-15(12,13)14/h9,11H,1-8H2,(H,12,13,14)
InChIKeyBDCMDRBMZKPVRU-UHFFFAOYSA-N
XLogP-0.03
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 5-0.03
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 3-[3-(hydroxymethyl)piperidin-1-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[3-(hydroxymethyl)piperidin-1-yl]propane-1-sulfonic acid (CID 11976702) is 3-[3-(hydroxymethyl)piperidin-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[3-(hydroxymethyl)piperidin-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[3-(hydroxymethyl)piperidin-1-yl]propane-1-sulfonic acid is O=S(=O)(O)CCCN1CCCC(CO)C1.
What is the InChIKey of 3-[3-(hydroxymethyl)piperidin-1-yl]propane-1-sulfonic acid?
The InChIKey is BDCMDRBMZKPVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO4S/c11-8-9-3-1-4-10(7-9)5-2-6-15(12,13)14/h9,11H,1-8H2,(H,12,13,14).
What are the key properties of 3-[3-(hydroxymethyl)piperidin-1-yl]propane-1-sulfonic acid?
3-[3-(hydroxymethyl)piperidin-1-yl]propane-1-sulfonic acid has a molecular weight of 237.32 g/mol, XLogP of -0.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(hydroxymethyl)piperidin-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 11976702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).