sodium 2-[4-(2-sulfoethyl)piperazin-1-yl]ethanesulfonate

C8H17N2NaO6S2 — CID 23670851

IUPACsodium 2-[4-(2-sulfoethyl)piperazin-1-yl]ethanesulfonate
SMILESO=S(=O)([O-])CCN1CCN(CCS(=O)(=O)O)CC1.[Na+]
InChIInChI=1S/C8H18N2O6S2.Na/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16;/h1-8H2,(H,11,12,13)(H,14,15,16);/q;+1/p-1
InChIKeyOGGAIRCLBMGXCZ-UHFFFAOYSA-M
MW324.36 g/mol
LogP-4.96
Rot. Bonds6

About sodium 2-[4-(2-sulfoethyl)piperazin-1-yl]ethanesulfonate

sodium 2-[4-(2-sulfoethyl)piperazin-1-yl]ethanesulfonate (PubChem CID 23670851) has the molecular formula C8H17N2NaO6S2 and a molecular weight of 324.36 g/mol. Its IUPAC name is sodium 2-[4-(2-sulfoethyl)piperazin-1-yl]ethanesulfonate.

Molecular Properties

Compound Namesodium 2-[4-(2-sulfoethyl)piperazin-1-yl]ethanesulfonate
PubChem CID23670851
Molecular FormulaC8H17N2NaO6S2
Molecular Weight324.36 g/mol
Exact Mass324.04
IUPAC Namesodium 2-[4-(2-sulfoethyl)piperazin-1-yl]ethanesulfonate
SMILESO=S(=O)([O-])CCN1CCN(CCS(=O)(=O)O)CC1.[Na+]
InChIInChI=1S/C8H18N2O6S2.Na/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16;/h1-8H2,(H,11,12,13)(H,14,15,16);/q;+1/p-1
InChIKeyOGGAIRCLBMGXCZ-UHFFFAOYSA-M
XLogP-4.96
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 5-4.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[4-(2-sulfoethyl)piperazin-1-yl]ethanesulfonate?
The IUPAC name of sodium 2-[4-(2-sulfoethyl)piperazin-1-yl]ethanesulfonate (CID 23670851) is sodium 2-[4-(2-sulfoethyl)piperazin-1-yl]ethanesulfonate.
What is the SMILES notation for sodium 2-[4-(2-sulfoethyl)piperazin-1-yl]ethanesulfonate?
The canonical SMILES for sodium 2-[4-(2-sulfoethyl)piperazin-1-yl]ethanesulfonate is O=S(=O)([O-])CCN1CCN(CCS(=O)(=O)O)CC1.[Na+].
What is the InChIKey of sodium 2-[4-(2-sulfoethyl)piperazin-1-yl]ethanesulfonate?
The InChIKey is OGGAIRCLBMGXCZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H18N2O6S2.Na/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16;/h1-8H2,(H,11,12,13)(H,14,15,16);/q;+1/p-1.
What are the key properties of sodium 2-[4-(2-sulfoethyl)piperazin-1-yl]ethanesulfonate?
sodium 2-[4-(2-sulfoethyl)piperazin-1-yl]ethanesulfonate has a molecular weight of 324.36 g/mol, XLogP of -4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[4-(2-sulfoethyl)piperazin-1-yl]ethanesulfonate is sourced from PubChem (CID 23670851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).