sodium 2-(4-hydroxypiperazin-1-yl)ethanesulfonate

C6H13N2NaO4S — CID 140638912

IUPACsodium 2-(4-hydroxypiperazin-1-yl)ethanesulfonate
SMILESO=S(=O)([O-])CCN1CCN(O)CC1.[Na+]
InChIInChI=1S/C6H14N2O4S.Na/c9-8-3-1-7(2-4-8)5-6-13(10,11)12;/h9H,1-6H2,(H,10,11,12);/q;+1/p-1
InChIKeyVAJZKNYUXQGHAM-UHFFFAOYSA-M
MW232.24 g/mol
LogP-4.46
Rot. Bonds3

About sodium 2-(4-hydroxypiperazin-1-yl)ethanesulfonate

sodium 2-(4-hydroxypiperazin-1-yl)ethanesulfonate (PubChem CID 140638912) has the molecular formula C6H13N2NaO4S and a molecular weight of 232.24 g/mol. Its IUPAC name is sodium 2-(4-hydroxypiperazin-1-yl)ethanesulfonate.

Molecular Properties

Compound Namesodium 2-(4-hydroxypiperazin-1-yl)ethanesulfonate
PubChem CID140638912
Molecular FormulaC6H13N2NaO4S
Molecular Weight232.24 g/mol
Exact Mass232.05
IUPAC Namesodium 2-(4-hydroxypiperazin-1-yl)ethanesulfonate
SMILESO=S(=O)([O-])CCN1CCN(O)CC1.[Na+]
InChIInChI=1S/C6H14N2O4S.Na/c9-8-3-1-7(2-4-8)5-6-13(10,11)12;/h9H,1-6H2,(H,10,11,12);/q;+1/p-1
InChIKeyVAJZKNYUXQGHAM-UHFFFAOYSA-M
XLogP-4.46
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 5-4.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

sodium bis(2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate)
CID 127258879
sodium;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate;hydrate
CID 71308703
sodium;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid
CID 45157594
CID 88531629
CID 88531629
hydrazine;2-[4-(2-sulfoethyl)piperazin-1-yl]ethanesulfonic acid
CID 21484546
sodium;3-morpholin-4-ylpropane-1-sulfonate;hydrate
CID 43833364
trisodium;2-[4-(2-sulfoethyl)piperazin-2-yl]ethanesulfonate;2-[4-(2-sulfonatoethyl)piperazin-2-yl]ethanesulfonate
CID 172705017
iron(3+);tris(3-morpholin-4-ylpropane-1-sulfonate)
CID 158409877
2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;dihydrochloride
CID 172776492
bis(2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid);dihydrochloride
CID 173116081
dilithium;ethane-1,2-disulfonate
CID 87246309
1-[[4-(2-sulfoethyl)piperazin-1-yl]methyl]cyclopropane-1-sulfonic acid
CID 87621632

Frequently Asked Questions

What is the IUPAC name of sodium 2-(4-hydroxypiperazin-1-yl)ethanesulfonate?
The IUPAC name of sodium 2-(4-hydroxypiperazin-1-yl)ethanesulfonate (CID 140638912) is sodium 2-(4-hydroxypiperazin-1-yl)ethanesulfonate.
What is the SMILES notation for sodium 2-(4-hydroxypiperazin-1-yl)ethanesulfonate?
The canonical SMILES for sodium 2-(4-hydroxypiperazin-1-yl)ethanesulfonate is O=S(=O)([O-])CCN1CCN(O)CC1.[Na+].
What is the InChIKey of sodium 2-(4-hydroxypiperazin-1-yl)ethanesulfonate?
The InChIKey is VAJZKNYUXQGHAM-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H14N2O4S.Na/c9-8-3-1-7(2-4-8)5-6-13(10,11)12;/h9H,1-6H2,(H,10,11,12);/q;+1/p-1.
What are the key properties of sodium 2-(4-hydroxypiperazin-1-yl)ethanesulfonate?
sodium 2-(4-hydroxypiperazin-1-yl)ethanesulfonate has a molecular weight of 232.24 g/mol, XLogP of -4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(4-hydroxypiperazin-1-yl)ethanesulfonate is sourced from PubChem (CID 140638912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).