2-hydroxy-1-[1-(2-hydroxyethyl)piperazin-2-yl]propane-1-sulfonic acid

C9H20N2O5S — CID 87393390

IUPAC2-hydroxy-1-[1-(2-hydroxyethyl)piperazin-2-yl]propane-1-sulfonic acid
SMILESCC(O)C(C1CNCCN1CCO)S(=O)(=O)O
InChIInChI=1S/C9H20N2O5S/c1-7(13)9(17(14,15)16)8-6-10-2-3-11(8)4-5-12/h7-10,12-13H,2-6H2,1H3,(H,14,15,16)
InChIKeyAZYFXNOVKLNWGO-UHFFFAOYSA-N
MW268.33 g/mol
LogP-2.11
Rot. Bonds5

About 2-hydroxy-1-[1-(2-hydroxyethyl)piperazin-2-yl]propane-1-sulfonic acid

2-hydroxy-1-[1-(2-hydroxyethyl)piperazin-2-yl]propane-1-sulfonic acid (PubChem CID 87393390) has the molecular formula C9H20N2O5S and a molecular weight of 268.33 g/mol. Its IUPAC name is 2-hydroxy-1-[1-(2-hydroxyethyl)piperazin-2-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name2-hydroxy-1-[1-(2-hydroxyethyl)piperazin-2-yl]propane-1-sulfonic acid
PubChem CID87393390
Molecular FormulaC9H20N2O5S
Molecular Weight268.33 g/mol
Exact Mass268.11
IUPAC Name2-hydroxy-1-[1-(2-hydroxyethyl)piperazin-2-yl]propane-1-sulfonic acid
SMILESCC(O)C(C1CNCCN1CCO)S(=O)(=O)O
InChIInChI=1S/C9H20N2O5S/c1-7(13)9(17(14,15)16)8-6-10-2-3-11(8)4-5-12/h7-10,12-13H,2-6H2,1H3,(H,14,15,16)
InChIKeyAZYFXNOVKLNWGO-UHFFFAOYSA-N
XLogP-2.11
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 5-2.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-1-[1-(2-hydroxyethyl)piperazin-2-yl]propane-1-sulfonic acid?
The IUPAC name of 2-hydroxy-1-[1-(2-hydroxyethyl)piperazin-2-yl]propane-1-sulfonic acid (CID 87393390) is 2-hydroxy-1-[1-(2-hydroxyethyl)piperazin-2-yl]propane-1-sulfonic acid.
What is the SMILES notation for 2-hydroxy-1-[1-(2-hydroxyethyl)piperazin-2-yl]propane-1-sulfonic acid?
The canonical SMILES for 2-hydroxy-1-[1-(2-hydroxyethyl)piperazin-2-yl]propane-1-sulfonic acid is CC(O)C(C1CNCCN1CCO)S(=O)(=O)O.
What is the InChIKey of 2-hydroxy-1-[1-(2-hydroxyethyl)piperazin-2-yl]propane-1-sulfonic acid?
The InChIKey is AZYFXNOVKLNWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O5S/c1-7(13)9(17(14,15)16)8-6-10-2-3-11(8)4-5-12/h7-10,12-13H,2-6H2,1H3,(H,14,15,16).
What are the key properties of 2-hydroxy-1-[1-(2-hydroxyethyl)piperazin-2-yl]propane-1-sulfonic acid?
2-hydroxy-1-[1-(2-hydroxyethyl)piperazin-2-yl]propane-1-sulfonic acid has a molecular weight of 268.33 g/mol, XLogP of -2.11, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[1-(2-hydroxyethyl)piperazin-2-yl]propane-1-sulfonic acid is sourced from PubChem (CID 87393390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).