sodium 2-piperazin-1-ylethanesulfonate

C6H13N2NaO3S — CID 23377615

IUPACsodium 2-piperazin-1-ylethanesulfonate
SMILESO=S(=O)([O-])CCN1CCNCC1.[Na+]
InChIInChI=1S/C6H14N2O3S.Na/c9-12(10,11)6-5-8-3-1-7-2-4-8;/h7H,1-6H2,(H,9,10,11);/q;+1/p-1
InChIKeyUWHXXJMMTFHTAP-UHFFFAOYSA-M
MW216.24 g/mol
LogP-4.56
Rot. Bonds3

About sodium 2-piperazin-1-ylethanesulfonate

sodium 2-piperazin-1-ylethanesulfonate (PubChem CID 23377615) has the molecular formula C6H13N2NaO3S and a molecular weight of 216.24 g/mol. Its IUPAC name is sodium 2-piperazin-1-ylethanesulfonate.

Molecular Properties

Compound Namesodium 2-piperazin-1-ylethanesulfonate
PubChem CID23377615
Molecular FormulaC6H13N2NaO3S
Molecular Weight216.24 g/mol
Exact Mass216.05
IUPAC Namesodium 2-piperazin-1-ylethanesulfonate
SMILESO=S(=O)([O-])CCN1CCNCC1.[Na+]
InChIInChI=1S/C6H14N2O3S.Na/c9-12(10,11)6-5-8-3-1-7-2-4-8;/h7H,1-6H2,(H,9,10,11);/q;+1/p-1
InChIKeyUWHXXJMMTFHTAP-UHFFFAOYSA-M
XLogP-4.56
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 5-4.56
H-Bond Donors ≤ 51
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 sodium 2-piperazin-1-ylethanesulfonate?
The IUPAC name of sodium 2-piperazin-1-ylethanesulfonate (CID 23377615) is sodium 2-piperazin-1-ylethanesulfonate.
What is the SMILES notation for sodium 2-piperazin-1-ylethanesulfonate?
The canonical SMILES for sodium 2-piperazin-1-ylethanesulfonate is O=S(=O)([O-])CCN1CCNCC1.[Na+].
What is the InChIKey of sodium 2-piperazin-1-ylethanesulfonate?
The InChIKey is UWHXXJMMTFHTAP-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H14N2O3S.Na/c9-12(10,11)6-5-8-3-1-7-2-4-8;/h7H,1-6H2,(H,9,10,11);/q;+1/p-1.
What are the key properties of sodium 2-piperazin-1-ylethanesulfonate?
sodium 2-piperazin-1-ylethanesulfonate has a molecular weight of 216.24 g/mol, XLogP of -4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-piperazin-1-ylethanesulfonate is sourced from PubChem (CID 23377615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).