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

C8H18N2O5S — CID 87075680

IUPAC1-hydroxy-2-[2-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid
SMILESO=S(=O)(O)C(O)CN1CCNCC1CCO
InChIInChI=1S/C8H18N2O5S/c11-4-1-7-5-9-2-3-10(7)6-8(12)16(13,14)15/h7-9,11-12H,1-6H2,(H,13,14,15)
InChIKeyLVNAHMQZTJLGDL-UHFFFAOYSA-N
MW254.31 g/mol
LogP-2.15
Rot. Bonds5

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

1-hydroxy-2-[2-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid (PubChem CID 87075680) has the molecular formula C8H18N2O5S and a molecular weight of 254.31 g/mol. Its IUPAC name is 1-hydroxy-2-[2-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid.

Molecular Properties

Compound Name1-hydroxy-2-[2-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid
PubChem CID87075680
Molecular FormulaC8H18N2O5S
Molecular Weight254.31 g/mol
Exact Mass254.09
IUPAC Name1-hydroxy-2-[2-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid
SMILESO=S(=O)(O)C(O)CN1CCNCC1CCO
InChIInChI=1S/C8H18N2O5S/c11-4-1-7-5-9-2-3-10(7)6-8(12)16(13,14)15/h7-9,11-12H,1-6H2,(H,13,14,15)
InChIKeyLVNAHMQZTJLGDL-UHFFFAOYSA-N
XLogP-2.15
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 5-2.15
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 1-hydroxy-2-[2-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid?
The IUPAC name of 1-hydroxy-2-[2-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid (CID 87075680) is 1-hydroxy-2-[2-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid.
What is the SMILES notation for 1-hydroxy-2-[2-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid?
The canonical SMILES for 1-hydroxy-2-[2-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid is O=S(=O)(O)C(O)CN1CCNCC1CCO.
What is the InChIKey of 1-hydroxy-2-[2-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid?
The InChIKey is LVNAHMQZTJLGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O5S/c11-4-1-7-5-9-2-3-10(7)6-8(12)16(13,14)15/h7-9,11-12H,1-6H2,(H,13,14,15).
What are the key properties of 1-hydroxy-2-[2-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid?
1-hydroxy-2-[2-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid has a molecular weight of 254.31 g/mol, XLogP of -2.15, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-[2-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid is sourced from PubChem (CID 87075680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).