2-[2-(1-hydroxyethyl)piperazin-1-yl]ethanesulfonate

C8H17N2O4S- — CID 22138409

IUPAC2-[2-(1-hydroxyethyl)piperazin-1-yl]ethanesulfonate
SMILESCC(O)C1CNCCN1CCS(=O)(=O)[O-]
InChIInChI=1S/C8H18N2O4S/c1-7(11)8-6-9-2-3-10(8)4-5-15(12,13)14/h7-9,11H,2-6H2,1H3,(H,12,13,14)/p-1
InChIKeyURKWZKVFCSGYMB-UHFFFAOYSA-M
MW237.30 g/mol
LogP-1.81
Rot. Bonds4

About 2-[2-(1-hydroxyethyl)piperazin-1-yl]ethanesulfonate

2-[2-(1-hydroxyethyl)piperazin-1-yl]ethanesulfonate (PubChem CID 22138409) has the molecular formula C8H17N2O4S- and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-[2-(1-hydroxyethyl)piperazin-1-yl]ethanesulfonate.

Molecular Properties

Compound Name2-[2-(1-hydroxyethyl)piperazin-1-yl]ethanesulfonate
PubChem CID22138409
Molecular FormulaC8H17N2O4S-
Molecular Weight237.30 g/mol
Exact Mass237.09
IUPAC Name2-[2-(1-hydroxyethyl)piperazin-1-yl]ethanesulfonate
SMILESCC(O)C1CNCCN1CCS(=O)(=O)[O-]
InChIInChI=1S/C8H18N2O4S/c1-7(11)8-6-9-2-3-10(8)4-5-15(12,13)14/h7-9,11H,2-6H2,1H3,(H,12,13,14)/p-1
InChIKeyURKWZKVFCSGYMB-UHFFFAOYSA-M
XLogP-1.81
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 5-1.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[2-(1-hydroxyethyl)piperazin-1-yl]ethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hydroxy-1-[1-(2-hydroxyethyl)piperazin-2-yl]propane-1-sulfonic acid
CID 87393390
1-(2-ethylsulfonylethyl)-2-methylpiperazine
CID 62673181
2-methyl-1-(2-propan-2-ylsulfonylethyl)piperazine
CID 103815391
2-methyl-1-(2-methylsulfonylethyl)piperazine
CID 62674203
2-(2-methylpiperazin-1-yl)ethanesulfonamide
CID 114385448
2-ethyl-1-(2-propan-2-ylsulfonylethyl)piperazine
CID 106725856
1-ethyl-2-(1-methylsulfonylethyl)piperazine
CID 173033565
4-[2-[(2S)-2-methylpiperazin-1-yl]ethylsulfonyl]benzonitrile
CID 82755904
2-cyclohexyl-1-(2-ethylsulfonylethyl)piperazine
CID 106732784
1-(2-tert-butylsulfonylethyl)-2-methylpiperazine
CID 103815390
1-[(2R)-1-[(1-phenylcyclopropyl)methyl]piperazin-2-yl]ethanol
CID 23723051
2-[2-(1-aminopropyl)piperazin-1-yl]ethanol
CID 174600260

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-hydroxyethyl)piperazin-1-yl]ethanesulfonate?
The IUPAC name of 2-[2-(1-hydroxyethyl)piperazin-1-yl]ethanesulfonate (CID 22138409) is 2-[2-(1-hydroxyethyl)piperazin-1-yl]ethanesulfonate.
What is the SMILES notation for 2-[2-(1-hydroxyethyl)piperazin-1-yl]ethanesulfonate?
The canonical SMILES for 2-[2-(1-hydroxyethyl)piperazin-1-yl]ethanesulfonate is CC(O)C1CNCCN1CCS(=O)(=O)[O-].
What is the InChIKey of 2-[2-(1-hydroxyethyl)piperazin-1-yl]ethanesulfonate?
The InChIKey is URKWZKVFCSGYMB-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H18N2O4S/c1-7(11)8-6-9-2-3-10(8)4-5-15(12,13)14/h7-9,11H,2-6H2,1H3,(H,12,13,14)/p-1.
What are the key properties of 2-[2-(1-hydroxyethyl)piperazin-1-yl]ethanesulfonate?
2-[2-(1-hydroxyethyl)piperazin-1-yl]ethanesulfonate has a molecular weight of 237.30 g/mol, XLogP of -1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-hydroxyethyl)piperazin-1-yl]ethanesulfonate is sourced from PubChem (CID 22138409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).