2-hydroxy-3-(4-hydroxypiperidin-1-yl)propane-1-sulfonic acid

C8H17NO5S — CID 20677913

IUPAC2-hydroxy-3-(4-hydroxypiperidin-1-yl)propane-1-sulfonic acid
SMILESO=S(=O)(O)CC(O)CN1CCC(O)CC1
InChIInChI=1S/C8H17NO5S/c10-7-1-3-9(4-2-7)5-8(11)6-15(12,13)14/h7-8,10-11H,1-6H2,(H,12,13,14)
InChIKeySMDREDQCILCACD-UHFFFAOYSA-N
MW239.29 g/mol
LogP-1.31
Rot. Bonds4

About 2-hydroxy-3-(4-hydroxypiperidin-1-yl)propane-1-sulfonic acid

2-hydroxy-3-(4-hydroxypiperidin-1-yl)propane-1-sulfonic acid (PubChem CID 20677913) has the molecular formula C8H17NO5S and a molecular weight of 239.29 g/mol. Its IUPAC name is 2-hydroxy-3-(4-hydroxypiperidin-1-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name2-hydroxy-3-(4-hydroxypiperidin-1-yl)propane-1-sulfonic acid
PubChem CID20677913
Molecular FormulaC8H17NO5S
Molecular Weight239.29 g/mol
Exact Mass239.08
IUPAC Name2-hydroxy-3-(4-hydroxypiperidin-1-yl)propane-1-sulfonic acid
SMILESO=S(=O)(O)CC(O)CN1CCC(O)CC1
InChIInChI=1S/C8H17NO5S/c10-7-1-3-9(4-2-7)5-8(11)6-15(12,13)14/h7-8,10-11H,1-6H2,(H,12,13,14)
InChIKeySMDREDQCILCACD-UHFFFAOYSA-N
XLogP-1.31
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 5-1.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 2-hydroxy-3-(4-hydroxypiperidin-1-yl)propane-1-sulfonic acid?
The IUPAC name of 2-hydroxy-3-(4-hydroxypiperidin-1-yl)propane-1-sulfonic acid (CID 20677913) is 2-hydroxy-3-(4-hydroxypiperidin-1-yl)propane-1-sulfonic acid.
What is the SMILES notation for 2-hydroxy-3-(4-hydroxypiperidin-1-yl)propane-1-sulfonic acid?
The canonical SMILES for 2-hydroxy-3-(4-hydroxypiperidin-1-yl)propane-1-sulfonic acid is O=S(=O)(O)CC(O)CN1CCC(O)CC1.
What is the InChIKey of 2-hydroxy-3-(4-hydroxypiperidin-1-yl)propane-1-sulfonic acid?
The InChIKey is SMDREDQCILCACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO5S/c10-7-1-3-9(4-2-7)5-8(11)6-15(12,13)14/h7-8,10-11H,1-6H2,(H,12,13,14).
What are the key properties of 2-hydroxy-3-(4-hydroxypiperidin-1-yl)propane-1-sulfonic acid?
2-hydroxy-3-(4-hydroxypiperidin-1-yl)propane-1-sulfonic acid has a molecular weight of 239.29 g/mol, XLogP of -1.31, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(4-hydroxypiperidin-1-yl)propane-1-sulfonic acid is sourced from PubChem (CID 20677913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).