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'}

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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).