3-[4-(2-hydroxyethyl)piperidin-1-yl]propane-1-sulfonic acid

C10H21NO4S — CID 10220612

IUPAC3-[4-(2-hydroxyethyl)piperidin-1-yl]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCN1CCC(CCO)CC1
InChIInChI=1S/C10H21NO4S/c12-8-4-10-2-6-11(7-3-10)5-1-9-16(13,14)15/h10,12H,1-9H2,(H,13,14,15)
InChIKeyPOKOEOGOGYRRBA-UHFFFAOYSA-N
MW251.35 g/mol
LogP0.36
Rot. Bonds6

About 3-[4-(2-hydroxyethyl)piperidin-1-yl]propane-1-sulfonic acid

3-[4-(2-hydroxyethyl)piperidin-1-yl]propane-1-sulfonic acid (PubChem CID 10220612) has the molecular formula C10H21NO4S and a molecular weight of 251.35 g/mol. Its IUPAC name is 3-[4-(2-hydroxyethyl)piperidin-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-(2-hydroxyethyl)piperidin-1-yl]propane-1-sulfonic acid
PubChem CID10220612
Molecular FormulaC10H21NO4S
Molecular Weight251.35 g/mol
Exact Mass251.12
IUPAC Name3-[4-(2-hydroxyethyl)piperidin-1-yl]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCN1CCC(CCO)CC1
InChIInChI=1S/C10H21NO4S/c12-8-4-10-2-6-11(7-3-10)5-1-9-16(13,14)15/h10,12H,1-9H2,(H,13,14,15)
InChIKeyPOKOEOGOGYRRBA-UHFFFAOYSA-N
XLogP0.36
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 50.36
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-[4-(2-hydroxyethyl)piperidin-1-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[4-(2-hydroxyethyl)piperidin-1-yl]propane-1-sulfonic acid (CID 10220612) is 3-[4-(2-hydroxyethyl)piperidin-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[4-(2-hydroxyethyl)piperidin-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[4-(2-hydroxyethyl)piperidin-1-yl]propane-1-sulfonic acid is O=S(=O)(O)CCCN1CCC(CCO)CC1.
What is the InChIKey of 3-[4-(2-hydroxyethyl)piperidin-1-yl]propane-1-sulfonic acid?
The InChIKey is POKOEOGOGYRRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO4S/c12-8-4-10-2-6-11(7-3-10)5-1-9-16(13,14)15/h10,12H,1-9H2,(H,13,14,15).
What are the key properties of 3-[4-(2-hydroxyethyl)piperidin-1-yl]propane-1-sulfonic acid?
3-[4-(2-hydroxyethyl)piperidin-1-yl]propane-1-sulfonic acid has a molecular weight of 251.35 g/mol, XLogP of 0.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-hydroxyethyl)piperidin-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 10220612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).