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

C8H18N2O4S — CID 19927349

IUPAC3-hydroxy-4-piperazin-1-ylbutane-1-sulfonic acid
SMILESO=S(=O)(O)CCC(O)CN1CCNCC1
InChIInChI=1S/C8H18N2O4S/c11-8(1-6-15(12,13)14)7-10-4-2-9-3-5-10/h8-9,11H,1-7H2,(H,12,13,14)
InChIKeyQHBUCJIGXRCVNU-UHFFFAOYSA-N
MW238.31 g/mol
LogP-1.47
Rot. Bonds5

About 3-hydroxy-4-piperazin-1-ylbutane-1-sulfonic acid

3-hydroxy-4-piperazin-1-ylbutane-1-sulfonic acid (PubChem CID 19927349) has the molecular formula C8H18N2O4S and a molecular weight of 238.31 g/mol. Its IUPAC name is 3-hydroxy-4-piperazin-1-ylbutane-1-sulfonic acid.

Molecular Properties

Compound Name3-hydroxy-4-piperazin-1-ylbutane-1-sulfonic acid
PubChem CID19927349
Molecular FormulaC8H18N2O4S
Molecular Weight238.31 g/mol
Exact Mass238.10
IUPAC Name3-hydroxy-4-piperazin-1-ylbutane-1-sulfonic acid
SMILESO=S(=O)(O)CCC(O)CN1CCNCC1
InChIInChI=1S/C8H18N2O4S/c11-8(1-6-15(12,13)14)7-10-4-2-9-3-5-10/h8-9,11H,1-7H2,(H,12,13,14)
InChIKeyQHBUCJIGXRCVNU-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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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-piperazin-1-ylbutane-1-sulfonic acid?
The IUPAC name of 3-hydroxy-4-piperazin-1-ylbutane-1-sulfonic acid (CID 19927349) is 3-hydroxy-4-piperazin-1-ylbutane-1-sulfonic acid.
What is the SMILES notation for 3-hydroxy-4-piperazin-1-ylbutane-1-sulfonic acid?
The canonical SMILES for 3-hydroxy-4-piperazin-1-ylbutane-1-sulfonic acid is O=S(=O)(O)CCC(O)CN1CCNCC1.
What is the InChIKey of 3-hydroxy-4-piperazin-1-ylbutane-1-sulfonic acid?
The InChIKey is QHBUCJIGXRCVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O4S/c11-8(1-6-15(12,13)14)7-10-4-2-9-3-5-10/h8-9,11H,1-7H2,(H,12,13,14).
What are the key properties of 3-hydroxy-4-piperazin-1-ylbutane-1-sulfonic acid?
3-hydroxy-4-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 3-hydroxy-4-piperazin-1-ylbutane-1-sulfonic acid is sourced from PubChem (CID 19927349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).