1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid

C8H18N2O4S — CID 18457607

IUPAC1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid
SMILESCC(N1CCN(CCO)CC1)S(=O)(=O)O
InChIInChI=1S/C8H18N2O4S/c1-8(15(12,13)14)10-4-2-9(3-5-10)6-7-11/h8,11H,2-7H2,1H3,(H,12,13,14)
InChIKeyCWUAAQVTCQLNTH-UHFFFAOYSA-N
MW238.31 g/mol
LogP-1.17
Rot. Bonds4

About 1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid

1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid (PubChem CID 18457607) has the molecular formula C8H18N2O4S and a molecular weight of 238.31 g/mol. Its IUPAC name is 1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid.

Molecular Properties

Compound Name1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid
PubChem CID18457607
Molecular FormulaC8H18N2O4S
Molecular Weight238.31 g/mol
Exact Mass238.10
IUPAC Name1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid
SMILESCC(N1CCN(CCO)CC1)S(=O)(=O)O
InChIInChI=1S/C8H18N2O4S/c1-8(15(12,13)14)10-4-2-9(3-5-10)6-7-11/h8,11H,2-7H2,1H3,(H,12,13,14)
InChIKeyCWUAAQVTCQLNTH-UHFFFAOYSA-N
XLogP-1.17
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 5-1.17
H-Bond Donors ≤ 52
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 1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid?
The IUPAC name of 1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid (CID 18457607) is 1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid.
What is the SMILES notation for 1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid?
The canonical SMILES for 1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid is CC(N1CCN(CCO)CC1)S(=O)(=O)O.
What is the InChIKey of 1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid?
The InChIKey is CWUAAQVTCQLNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O4S/c1-8(15(12,13)14)10-4-2-9(3-5-10)6-7-11/h8,11H,2-7H2,1H3,(H,12,13,14).
What are the key properties of 1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid?
1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid has a molecular weight of 238.31 g/mol, XLogP of -1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid is sourced from PubChem (CID 18457607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).