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

C9H20N2O4S — CID 19026863

IUPAC1-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonic acid
SMILESCCC(N1CCN(CCO)CC1)S(=O)(=O)O
InChIInChI=1S/C9H20N2O4S/c1-2-9(16(13,14)15)11-5-3-10(4-6-11)7-8-12/h9,12H,2-8H2,1H3,(H,13,14,15)
InChIKeyXRQSTQMTUCCSJH-UHFFFAOYSA-N
MW252.34 g/mol
LogP-0.78
Rot. Bonds5

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

1-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonic acid (PubChem CID 19026863) has the molecular formula C9H20N2O4S and a molecular weight of 252.34 g/mol. Its IUPAC name is 1-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name1-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonic acid
PubChem CID19026863
Molecular FormulaC9H20N2O4S
Molecular Weight252.34 g/mol
Exact Mass252.11
IUPAC Name1-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonic acid
SMILESCCC(N1CCN(CCO)CC1)S(=O)(=O)O
InChIInChI=1S/C9H20N2O4S/c1-2-9(16(13,14)15)11-5-3-10(4-6-11)7-8-12/h9,12H,2-8H2,1H3,(H,13,14,15)
InChIKeyXRQSTQMTUCCSJH-UHFFFAOYSA-N
XLogP-0.78
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 5-0.78
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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Related Compounds

1-morpholin-4-ylpropane-1-sulfonic acid;3-morpholin-4-ylpropane-1-sulfonic acid
CID 175062577
2-(4-propan-2-ylpiperazin-1-yl)ethanol
CID 4739630
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
2-(4-methylsulfonylpiperazin-1-yl)ethanol
CID 2762426
N-butan-2-yl-2-[4-(2-hydroxyethyl)piperazin-1-yl]propanamide
CID 60718696
2-(4-propan-2-ylsulfonylpiperazin-1-yl)ethanol
CID 60864573
2-[4-[2-[4,7-bis(2-hydroxyethyl)-1,4,7-triazonan-1-yl]ethyl]-7-(2-hydroxyethyl)-1,4,7-triazonan-1-yl]ethanol
CID 18512424
2-[4-(2-ethylsulfonylethyl)piperazin-1-yl]butan-1-ol
CID 111489435
acetic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid
CID 162316861
2-(4-ethylpiperazin-1-yl)ethanol;methane
CID 162265705
2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-sulfanylethanol
CID 87984514

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonic acid?
The IUPAC name of 1-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonic acid (CID 19026863) is 1-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 1-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 1-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonic acid is CCC(N1CCN(CCO)CC1)S(=O)(=O)O.
What is the InChIKey of 1-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonic acid?
The InChIKey is XRQSTQMTUCCSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O4S/c1-2-9(16(13,14)15)11-5-3-10(4-6-11)7-8-12/h9,12H,2-8H2,1H3,(H,13,14,15).
What are the key properties of 1-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonic acid?
1-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonic acid has a molecular weight of 252.34 g/mol, XLogP of -0.78, 5 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]propane-1-sulfonic acid is sourced from PubChem (CID 19026863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).