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

C8H17KN2O4S — CID 177256411

IUPACpotassium 2-[2-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate
SMILESO=S(=O)([O-])CCN1CCNCC1CCO.[K+]
InChIInChI=1S/C8H18N2O4S.K/c11-5-1-8-7-9-2-3-10(8)4-6-15(12,13)14;/h8-9,11H,1-7H2,(H,12,13,14);/q;+1/p-1
InChIKeyOUGSQQQSRMQZSN-UHFFFAOYSA-M
MW276.40 g/mol
LogP-4.81
Rot. Bonds5

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

potassium 2-[2-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate (PubChem CID 177256411) has the molecular formula C8H17KN2O4S and a molecular weight of 276.40 g/mol. Its IUPAC name is potassium 2-[2-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate.

Molecular Properties

Compound Namepotassium 2-[2-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate
PubChem CID177256411
Molecular FormulaC8H17KN2O4S
Molecular Weight276.40 g/mol
Exact Mass276.05
IUPAC Namepotassium 2-[2-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate
SMILESO=S(=O)([O-])CCN1CCNCC1CCO.[K+]
InChIInChI=1S/C8H18N2O4S.K/c11-5-1-8-7-9-2-3-10(8)4-6-15(12,13)14;/h8-9,11H,1-7H2,(H,12,13,14);/q;+1/p-1
InChIKeyOUGSQQQSRMQZSN-UHFFFAOYSA-M
XLogP-4.81
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 5-4.81
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 potassium 2-[2-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate?
The IUPAC name of potassium 2-[2-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate (CID 177256411) is potassium 2-[2-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate.
What is the SMILES notation for potassium 2-[2-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate?
The canonical SMILES for potassium 2-[2-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate is O=S(=O)([O-])CCN1CCNCC1CCO.[K+].
What is the InChIKey of potassium 2-[2-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate?
The InChIKey is OUGSQQQSRMQZSN-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H18N2O4S.K/c11-5-1-8-7-9-2-3-10(8)4-6-15(12,13)14;/h8-9,11H,1-7H2,(H,12,13,14);/q;+1/p-1.
What are the key properties of potassium 2-[2-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate?
potassium 2-[2-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate has a molecular weight of 276.40 g/mol, XLogP of -4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-[2-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate is sourced from PubChem (CID 177256411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).