2-[1-(2-hydroxyethyl)piperazin-1-ium-1-yl]ethanesulfonic acid

C8H19N2O4S+ — CID 18937506

IUPAC2-[1-(2-hydroxyethyl)piperazin-1-ium-1-yl]ethanesulfonic acid
SMILESO=S(=O)(O)CC[N+]1(CCO)CCNCC1
InChIInChI=1S/C8H18N2O4S/c11-7-5-10(3-1-9-2-4-10)6-8-15(12,13)14/h9,11H,1-8H2/p+1
InChIKeyNNSPFWOCGAEIKP-UHFFFAOYSA-O
MW239.32 g/mol
LogP-1.71
Rot. Bonds5

About 2-[1-(2-hydroxyethyl)piperazin-1-ium-1-yl]ethanesulfonic acid

2-[1-(2-hydroxyethyl)piperazin-1-ium-1-yl]ethanesulfonic acid (PubChem CID 18937506) has the molecular formula C8H19N2O4S+ and a molecular weight of 239.32 g/mol. Its IUPAC name is 2-[1-(2-hydroxyethyl)piperazin-1-ium-1-yl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[1-(2-hydroxyethyl)piperazin-1-ium-1-yl]ethanesulfonic acid
PubChem CID18937506
Molecular FormulaC8H19N2O4S+
Molecular Weight239.32 g/mol
Exact Mass239.11
IUPAC Name2-[1-(2-hydroxyethyl)piperazin-1-ium-1-yl]ethanesulfonic acid
SMILESO=S(=O)(O)CC[N+]1(CCO)CCNCC1
InChIInChI=1S/C8H18N2O4S/c11-7-5-10(3-1-9-2-4-10)6-8-15(12,13)14/h9,11H,1-8H2/p+1
InChIKeyNNSPFWOCGAEIKP-UHFFFAOYSA-O
XLogP-1.71
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 5-1.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-hydroxyethyl)piperazin-1-ium-1-yl]ethanesulfonic acid?
The IUPAC name of 2-[1-(2-hydroxyethyl)piperazin-1-ium-1-yl]ethanesulfonic acid (CID 18937506) is 2-[1-(2-hydroxyethyl)piperazin-1-ium-1-yl]ethanesulfonic acid.
What is the SMILES notation for 2-[1-(2-hydroxyethyl)piperazin-1-ium-1-yl]ethanesulfonic acid?
The canonical SMILES for 2-[1-(2-hydroxyethyl)piperazin-1-ium-1-yl]ethanesulfonic acid is O=S(=O)(O)CC[N+]1(CCO)CCNCC1.
What is the InChIKey of 2-[1-(2-hydroxyethyl)piperazin-1-ium-1-yl]ethanesulfonic acid?
The InChIKey is NNSPFWOCGAEIKP-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H18N2O4S/c11-7-5-10(3-1-9-2-4-10)6-8-15(12,13)14/h9,11H,1-8H2/p+1.
What are the key properties of 2-[1-(2-hydroxyethyl)piperazin-1-ium-1-yl]ethanesulfonic acid?
2-[1-(2-hydroxyethyl)piperazin-1-ium-1-yl]ethanesulfonic acid has a molecular weight of 239.32 g/mol, XLogP of -1.71, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-hydroxyethyl)piperazin-1-ium-1-yl]ethanesulfonic acid is sourced from PubChem (CID 18937506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).