2-[4-(2-hydroxyethyl)piperazin-2-yl]ethanesulfonic acid

C8H18N2O4S — CID 54356498

IUPAC2-[4-(2-hydroxyethyl)piperazin-2-yl]ethanesulfonic acid
SMILESO=S(=O)(O)CCC1CN(CCO)CCN1
InChIInChI=1S/C8H18N2O4S/c11-5-4-10-3-2-9-8(7-10)1-6-15(12,13)14/h8-9,11H,1-7H2,(H,12,13,14)
InChIKeyUJLYTXOTMAKPJC-UHFFFAOYSA-N
MW238.31 g/mol
LogP-1.47
Rot. Bonds5

About 2-[4-(2-hydroxyethyl)piperazin-2-yl]ethanesulfonic acid

2-[4-(2-hydroxyethyl)piperazin-2-yl]ethanesulfonic acid (PubChem CID 54356498) has the molecular formula C8H18N2O4S and a molecular weight of 238.31 g/mol. Its IUPAC name is 2-[4-(2-hydroxyethyl)piperazin-2-yl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[4-(2-hydroxyethyl)piperazin-2-yl]ethanesulfonic acid
PubChem CID54356498
Molecular FormulaC8H18N2O4S
Molecular Weight238.31 g/mol
Exact Mass238.10
IUPAC Name2-[4-(2-hydroxyethyl)piperazin-2-yl]ethanesulfonic acid
SMILESO=S(=O)(O)CCC1CN(CCO)CCN1
InChIInChI=1S/C8H18N2O4S/c11-5-4-10-3-2-9-8(7-10)1-6-15(12,13)14/h8-9,11H,1-7H2,(H,12,13,14)
InChIKeyUJLYTXOTMAKPJC-UHFFFAOYSA-N
XLogP-1.47
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 5-1.47
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-[4-(2-hydroxyethyl)piperazin-2-yl]ethanesulfonic acid?
The IUPAC name of 2-[4-(2-hydroxyethyl)piperazin-2-yl]ethanesulfonic acid (CID 54356498) is 2-[4-(2-hydroxyethyl)piperazin-2-yl]ethanesulfonic acid.
What is the SMILES notation for 2-[4-(2-hydroxyethyl)piperazin-2-yl]ethanesulfonic acid?
The canonical SMILES for 2-[4-(2-hydroxyethyl)piperazin-2-yl]ethanesulfonic acid is O=S(=O)(O)CCC1CN(CCO)CCN1.
What is the InChIKey of 2-[4-(2-hydroxyethyl)piperazin-2-yl]ethanesulfonic acid?
The InChIKey is UJLYTXOTMAKPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O4S/c11-5-4-10-3-2-9-8(7-10)1-6-15(12,13)14/h8-9,11H,1-7H2,(H,12,13,14).
What are the key properties of 2-[4-(2-hydroxyethyl)piperazin-2-yl]ethanesulfonic acid?
2-[4-(2-hydroxyethyl)piperazin-2-yl]ethanesulfonic acid has a molecular weight of 238.31 g/mol, XLogP of -1.47, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxyethyl)piperazin-2-yl]ethanesulfonic acid is sourced from PubChem (CID 54356498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).