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

C8H18N2O4S — CID 87393543

IUPAC3-hydroxy-1-piperazin-2-ylbutane-2-sulfonic acid
SMILESCC(O)C(CC1CNCCN1)S(=O)(=O)O
InChIInChI=1S/C8H18N2O4S/c1-6(11)8(15(12,13)14)4-7-5-9-2-3-10-7/h6-11H,2-5H2,1H3,(H,12,13,14)
InChIKeySDDRSHLNCARLHU-UHFFFAOYSA-N
MW238.31 g/mol
LogP-1.42
Rot. Bonds4

About 3-hydroxy-1-piperazin-2-ylbutane-2-sulfonic acid

3-hydroxy-1-piperazin-2-ylbutane-2-sulfonic acid (PubChem CID 87393543) has the molecular formula C8H18N2O4S and a molecular weight of 238.31 g/mol. Its IUPAC name is 3-hydroxy-1-piperazin-2-ylbutane-2-sulfonic acid.

Molecular Properties

Compound Name3-hydroxy-1-piperazin-2-ylbutane-2-sulfonic acid
PubChem CID87393543
Molecular FormulaC8H18N2O4S
Molecular Weight238.31 g/mol
Exact Mass238.10
IUPAC Name3-hydroxy-1-piperazin-2-ylbutane-2-sulfonic acid
SMILESCC(O)C(CC1CNCCN1)S(=O)(=O)O
InChIInChI=1S/C8H18N2O4S/c1-6(11)8(15(12,13)14)4-7-5-9-2-3-10-7/h6-11H,2-5H2,1H3,(H,12,13,14)
InChIKeySDDRSHLNCARLHU-UHFFFAOYSA-N
XLogP-1.42
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 5-1.42
H-Bond Donors ≤ 54
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-1-piperazin-2-ylbutane-2-sulfonic acid?
The IUPAC name of 3-hydroxy-1-piperazin-2-ylbutane-2-sulfonic acid (CID 87393543) is 3-hydroxy-1-piperazin-2-ylbutane-2-sulfonic acid.
What is the SMILES notation for 3-hydroxy-1-piperazin-2-ylbutane-2-sulfonic acid?
The canonical SMILES for 3-hydroxy-1-piperazin-2-ylbutane-2-sulfonic acid is CC(O)C(CC1CNCCN1)S(=O)(=O)O.
What is the InChIKey of 3-hydroxy-1-piperazin-2-ylbutane-2-sulfonic acid?
The InChIKey is SDDRSHLNCARLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O4S/c1-6(11)8(15(12,13)14)4-7-5-9-2-3-10-7/h6-11H,2-5H2,1H3,(H,12,13,14).
What are the key properties of 3-hydroxy-1-piperazin-2-ylbutane-2-sulfonic acid?
3-hydroxy-1-piperazin-2-ylbutane-2-sulfonic acid has a molecular weight of 238.31 g/mol, XLogP of -1.42, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-piperazin-2-ylbutane-2-sulfonic acid is sourced from PubChem (CID 87393543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).