3-[4-(2-hydroxyethyl)piperazin-2-yl]propane-1-sulfonic acid

C9H20N2O4S — CID 23166986

IUPAC3-[4-(2-hydroxyethyl)piperazin-2-yl]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCC1CN(CCO)CCN1
InChIInChI=1S/C9H20N2O4S/c12-6-5-11-4-3-10-9(8-11)2-1-7-16(13,14)15/h9-10,12H,1-8H2,(H,13,14,15)
InChIKeyRVZVJDKQAJCSKI-UHFFFAOYSA-N
MW252.34 g/mol
LogP-1.08
Rot. Bonds6

About 3-[4-(2-hydroxyethyl)piperazin-2-yl]propane-1-sulfonic acid

3-[4-(2-hydroxyethyl)piperazin-2-yl]propane-1-sulfonic acid (PubChem CID 23166986) has the molecular formula C9H20N2O4S and a molecular weight of 252.34 g/mol. Its IUPAC name is 3-[4-(2-hydroxyethyl)piperazin-2-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-(2-hydroxyethyl)piperazin-2-yl]propane-1-sulfonic acid
PubChem CID23166986
Molecular FormulaC9H20N2O4S
Molecular Weight252.34 g/mol
Exact Mass252.11
IUPAC Name3-[4-(2-hydroxyethyl)piperazin-2-yl]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCC1CN(CCO)CCN1
InChIInChI=1S/C9H20N2O4S/c12-6-5-11-4-3-10-9(8-11)2-1-7-16(13,14)15/h9-10,12H,1-8H2,(H,13,14,15)
InChIKeyRVZVJDKQAJCSKI-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 3-[4-(2-hydroxyethyl)piperazin-2-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[4-(2-hydroxyethyl)piperazin-2-yl]propane-1-sulfonic acid (CID 23166986) is 3-[4-(2-hydroxyethyl)piperazin-2-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[4-(2-hydroxyethyl)piperazin-2-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[4-(2-hydroxyethyl)piperazin-2-yl]propane-1-sulfonic acid is O=S(=O)(O)CCCC1CN(CCO)CCN1.
What is the InChIKey of 3-[4-(2-hydroxyethyl)piperazin-2-yl]propane-1-sulfonic acid?
The InChIKey is RVZVJDKQAJCSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O4S/c12-6-5-11-4-3-10-9(8-11)2-1-7-16(13,14)15/h9-10,12H,1-8H2,(H,13,14,15).
What are the key properties of 3-[4-(2-hydroxyethyl)piperazin-2-yl]propane-1-sulfonic acid?
3-[4-(2-hydroxyethyl)piperazin-2-yl]propane-1-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 3-[4-(2-hydroxyethyl)piperazin-2-yl]propane-1-sulfonic acid is sourced from PubChem (CID 23166986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).