3-hydroxy-3-[1-(2-hydroxyethyl)piperazin-2-yl]propane-1-sulfonic acid

C9H20N2O5S — CID 87393391

IUPAC3-hydroxy-3-[1-(2-hydroxyethyl)piperazin-2-yl]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCC(O)C1CNCCN1CCO
InChIInChI=1S/C9H20N2O5S/c12-5-4-11-3-2-10-7-8(11)9(13)1-6-17(14,15)16/h8-10,12-13H,1-7H2,(H,14,15,16)
InChIKeyFPEVENSVJYYMME-UHFFFAOYSA-N
MW268.33 g/mol
LogP-2.11
Rot. Bonds6

About 3-hydroxy-3-[1-(2-hydroxyethyl)piperazin-2-yl]propane-1-sulfonic acid

3-hydroxy-3-[1-(2-hydroxyethyl)piperazin-2-yl]propane-1-sulfonic acid (PubChem CID 87393391) has the molecular formula C9H20N2O5S and a molecular weight of 268.33 g/mol. Its IUPAC name is 3-hydroxy-3-[1-(2-hydroxyethyl)piperazin-2-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-hydroxy-3-[1-(2-hydroxyethyl)piperazin-2-yl]propane-1-sulfonic acid
PubChem CID87393391
Molecular FormulaC9H20N2O5S
Molecular Weight268.33 g/mol
Exact Mass268.11
IUPAC Name3-hydroxy-3-[1-(2-hydroxyethyl)piperazin-2-yl]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCC(O)C1CNCCN1CCO
InChIInChI=1S/C9H20N2O5S/c12-5-4-11-3-2-10-7-8(11)9(13)1-6-17(14,15)16/h8-10,12-13H,1-7H2,(H,14,15,16)
InChIKeyFPEVENSVJYYMME-UHFFFAOYSA-N
XLogP-2.11
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
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 3-hydroxy-3-[1-(2-hydroxyethyl)piperazin-2-yl]propane-1-sulfonic acid?
The IUPAC name of 3-hydroxy-3-[1-(2-hydroxyethyl)piperazin-2-yl]propane-1-sulfonic acid (CID 87393391) is 3-hydroxy-3-[1-(2-hydroxyethyl)piperazin-2-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-hydroxy-3-[1-(2-hydroxyethyl)piperazin-2-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-hydroxy-3-[1-(2-hydroxyethyl)piperazin-2-yl]propane-1-sulfonic acid is O=S(=O)(O)CCC(O)C1CNCCN1CCO.
What is the InChIKey of 3-hydroxy-3-[1-(2-hydroxyethyl)piperazin-2-yl]propane-1-sulfonic acid?
The InChIKey is FPEVENSVJYYMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O5S/c12-5-4-11-3-2-10-7-8(11)9(13)1-6-17(14,15)16/h8-10,12-13H,1-7H2,(H,14,15,16).
What are the key properties of 3-hydroxy-3-[1-(2-hydroxyethyl)piperazin-2-yl]propane-1-sulfonic acid?
3-hydroxy-3-[1-(2-hydroxyethyl)piperazin-2-yl]propane-1-sulfonic acid has a molecular weight of 268.33 g/mol, XLogP of -2.11, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-[1-(2-hydroxyethyl)piperazin-2-yl]propane-1-sulfonic acid is sourced from PubChem (CID 87393391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).