2-hydroxy-3-[1-(2-hydroxy-3-sulfopropyl)piperazin-2-yl]propane-1-sulfonic acid

C10H22N2O8S2 — CID 87393943

IUPAC2-hydroxy-3-[1-(2-hydroxy-3-sulfopropyl)piperazin-2-yl]propane-1-sulfonic acid
SMILESO=S(=O)(O)CC(O)CC1CNCCN1CC(O)CS(=O)(=O)O
InChIInChI=1S/C10H22N2O8S2/c13-9(6-21(15,16)17)3-8-4-11-1-2-12(8)5-10(14)7-22(18,19)20/h8-11,13-14H,1-7H2,(H,15,16,17)(H,18,19,20)
InChIKeyQCNBBEMWJWGJDC-UHFFFAOYSA-N
MW362.43 g/mol
LogP-2.85
Rot. Bonds8

About 2-hydroxy-3-[1-(2-hydroxy-3-sulfopropyl)piperazin-2-yl]propane-1-sulfonic acid

2-hydroxy-3-[1-(2-hydroxy-3-sulfopropyl)piperazin-2-yl]propane-1-sulfonic acid (PubChem CID 87393943) has the molecular formula C10H22N2O8S2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-hydroxy-3-[1-(2-hydroxy-3-sulfopropyl)piperazin-2-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name2-hydroxy-3-[1-(2-hydroxy-3-sulfopropyl)piperazin-2-yl]propane-1-sulfonic acid
PubChem CID87393943
Molecular FormulaC10H22N2O8S2
Molecular Weight362.43 g/mol
Exact Mass362.08
IUPAC Name2-hydroxy-3-[1-(2-hydroxy-3-sulfopropyl)piperazin-2-yl]propane-1-sulfonic acid
SMILESO=S(=O)(O)CC(O)CC1CNCCN1CC(O)CS(=O)(=O)O
InChIInChI=1S/C10H22N2O8S2/c13-9(6-21(15,16)17)3-8-4-11-1-2-12(8)5-10(14)7-22(18,19)20/h8-11,13-14H,1-7H2,(H,15,16,17)(H,18,19,20)
InChIKeyQCNBBEMWJWGJDC-UHFFFAOYSA-N
XLogP-2.85
TPSA164.47 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 5-2.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-hydroxy-3-[1-(2-hydroxy-3-sulfopropyl)piperazin-2-yl]propane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[1-(2-hydroxy-3-sulfopropyl)piperazin-2-yl]propane-1-sulfonic acid?
The IUPAC name of 2-hydroxy-3-[1-(2-hydroxy-3-sulfopropyl)piperazin-2-yl]propane-1-sulfonic acid (CID 87393943) is 2-hydroxy-3-[1-(2-hydroxy-3-sulfopropyl)piperazin-2-yl]propane-1-sulfonic acid.
What is the SMILES notation for 2-hydroxy-3-[1-(2-hydroxy-3-sulfopropyl)piperazin-2-yl]propane-1-sulfonic acid?
The canonical SMILES for 2-hydroxy-3-[1-(2-hydroxy-3-sulfopropyl)piperazin-2-yl]propane-1-sulfonic acid is O=S(=O)(O)CC(O)CC1CNCCN1CC(O)CS(=O)(=O)O.
What is the InChIKey of 2-hydroxy-3-[1-(2-hydroxy-3-sulfopropyl)piperazin-2-yl]propane-1-sulfonic acid?
The InChIKey is QCNBBEMWJWGJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2O8S2/c13-9(6-21(15,16)17)3-8-4-11-1-2-12(8)5-10(14)7-22(18,19)20/h8-11,13-14H,1-7H2,(H,15,16,17)(H,18,19,20).
What are the key properties of 2-hydroxy-3-[1-(2-hydroxy-3-sulfopropyl)piperazin-2-yl]propane-1-sulfonic acid?
2-hydroxy-3-[1-(2-hydroxy-3-sulfopropyl)piperazin-2-yl]propane-1-sulfonic acid has a molecular weight of 362.43 g/mol, XLogP of -2.85, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[1-(2-hydroxy-3-sulfopropyl)piperazin-2-yl]propane-1-sulfonic acid is sourced from PubChem (CID 87393943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).