4-hydroxy-2-piperazin-1-ylbutane-1-sulfonic acid

C8H18N2O4S — CID 56987716

IUPAC4-hydroxy-2-piperazin-1-ylbutane-1-sulfonic acid
SMILESO=S(=O)(O)CC(CCO)N1CCNCC1
InChIInChI=1S/C8H18N2O4S/c11-6-1-8(7-15(12,13)14)10-4-2-9-3-5-10/h8-9,11H,1-7H2,(H,12,13,14)
InChIKeyROPTWYQVHUKJPW-UHFFFAOYSA-N
MW238.31 g/mol
LogP-1.47
Rot. Bonds5

About 4-hydroxy-2-piperazin-1-ylbutane-1-sulfonic acid

4-hydroxy-2-piperazin-1-ylbutane-1-sulfonic acid (PubChem CID 56987716) has the molecular formula C8H18N2O4S and a molecular weight of 238.31 g/mol. Its IUPAC name is 4-hydroxy-2-piperazin-1-ylbutane-1-sulfonic acid.

Molecular Properties

Compound Name4-hydroxy-2-piperazin-1-ylbutane-1-sulfonic acid
PubChem CID56987716
Molecular FormulaC8H18N2O4S
Molecular Weight238.31 g/mol
Exact Mass238.10
IUPAC Name4-hydroxy-2-piperazin-1-ylbutane-1-sulfonic acid
SMILESO=S(=O)(O)CC(CCO)N1CCNCC1
InChIInChI=1S/C8H18N2O4S/c11-6-1-8(7-15(12,13)14)10-4-2-9-3-5-10/h8-9,11H,1-7H2,(H,12,13,14)
InChIKeyROPTWYQVHUKJPW-UHFFFAOYSA-N
XLogP-1.47
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 5-1.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2-Hydroxyethyl)piperazin-1-ium-1-yl]propane-1-sulfonate
CID 28147259
3-[4-(2-Hydroxyethyl)piperazin-4-ium-1-yl]propane-1-sulfonate
CID 177541091
Hydroxyethyl piperazineethanesulfonic acid
CID 17834126
2,4-(2-Hydroxyethyl)-1-piperazinyl ethane sulfonic acid
CID 17858687
Hydroxyethylpiperazinepropanesulfonic acid
CID 17888998
3-Hydroxy-4-piperazin-1-ylbutane-1-sulfonic acid
CID 19927349
4-Hydroxy-1-piperazin-1-ylbutane-1-sulfonic acid
CID 23079540
2-Hydroxyethylpiperazine-2-ethanesulfonic acid
CID 53662856
Hydroxyethyl-1-piperazinyl-ethansulfonic acid
CID 53910355
4-(2-Hydroxyethyl) piperazine-2-ethanesulfonic acid
CID 54356498
1-Hydroxy-2-[2-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid
CID 87075680
N-hydroxyethylpiperazine-n-2-ethanesulphonic acid
CID 87393542

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-piperazin-1-ylbutane-1-sulfonic acid?
The IUPAC name of 4-hydroxy-2-piperazin-1-ylbutane-1-sulfonic acid (CID 56987716) is 4-hydroxy-2-piperazin-1-ylbutane-1-sulfonic acid.
What is the SMILES notation for 4-hydroxy-2-piperazin-1-ylbutane-1-sulfonic acid?
The canonical SMILES for 4-hydroxy-2-piperazin-1-ylbutane-1-sulfonic acid is O=S(=O)(O)CC(CCO)N1CCNCC1.
What is the InChIKey of 4-hydroxy-2-piperazin-1-ylbutane-1-sulfonic acid?
The InChIKey is ROPTWYQVHUKJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O4S/c11-6-1-8(7-15(12,13)14)10-4-2-9-3-5-10/h8-9,11H,1-7H2,(H,12,13,14).
What are the key properties of 4-hydroxy-2-piperazin-1-ylbutane-1-sulfonic acid?
4-hydroxy-2-piperazin-1-ylbutane-1-sulfonic acid has a molecular weight of 238.31 g/mol, XLogP of -1.47, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-piperazin-1-ylbutane-1-sulfonic acid is sourced from PubChem (CID 56987716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).