1-hydroxy-5-piperazin-1-ylpentane-3-sulfonic acid

C9H20N2O4S — CID 87410113

IUPAC1-hydroxy-5-piperazin-1-ylpentane-3-sulfonic acid
SMILESO=S(=O)(O)C(CCO)CCN1CCNCC1
InChIInChI=1S/C9H20N2O4S/c12-8-2-9(16(13,14)15)1-5-11-6-3-10-4-7-11/h9-10,12H,1-8H2,(H,13,14,15)
InChIKeyUSCCWZRFAXZXGA-UHFFFAOYSA-N
MW252.34 g/mol
LogP-1.08
Rot. Bonds6

About 1-hydroxy-5-piperazin-1-ylpentane-3-sulfonic acid

1-hydroxy-5-piperazin-1-ylpentane-3-sulfonic acid (PubChem CID 87410113) has the molecular formula C9H20N2O4S and a molecular weight of 252.34 g/mol. Its IUPAC name is 1-hydroxy-5-piperazin-1-ylpentane-3-sulfonic acid.

Molecular Properties

Compound Name1-hydroxy-5-piperazin-1-ylpentane-3-sulfonic acid
PubChem CID87410113
Molecular FormulaC9H20N2O4S
Molecular Weight252.34 g/mol
Exact Mass252.11
IUPAC Name1-hydroxy-5-piperazin-1-ylpentane-3-sulfonic acid
SMILESO=S(=O)(O)C(CCO)CCN1CCNCC1
InChIInChI=1S/C9H20N2O4S/c12-8-2-9(16(13,14)15)1-5-11-6-3-10-4-7-11/h9-10,12H,1-8H2,(H,13,14,15)
InChIKeyUSCCWZRFAXZXGA-UHFFFAOYSA-N
XLogP-1.08
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 5-1.08
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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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-5-piperazin-1-ylpentane-3-sulfonic acid?
The IUPAC name of 1-hydroxy-5-piperazin-1-ylpentane-3-sulfonic acid (CID 87410113) is 1-hydroxy-5-piperazin-1-ylpentane-3-sulfonic acid.
What is the SMILES notation for 1-hydroxy-5-piperazin-1-ylpentane-3-sulfonic acid?
The canonical SMILES for 1-hydroxy-5-piperazin-1-ylpentane-3-sulfonic acid is O=S(=O)(O)C(CCO)CCN1CCNCC1.
What is the InChIKey of 1-hydroxy-5-piperazin-1-ylpentane-3-sulfonic acid?
The InChIKey is USCCWZRFAXZXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O4S/c12-8-2-9(16(13,14)15)1-5-11-6-3-10-4-7-11/h9-10,12H,1-8H2,(H,13,14,15).
What are the key properties of 1-hydroxy-5-piperazin-1-ylpentane-3-sulfonic acid?
1-hydroxy-5-piperazin-1-ylpentane-3-sulfonic acid has a molecular weight of 252.34 g/mol, XLogP of -1.08, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-5-piperazin-1-ylpentane-3-sulfonic acid is sourced from PubChem (CID 87410113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).