2-[1-(2-sulfoethyl)piperazin-2-yl]ethanesulfonic acid

C8H18N2O6S2 — CID 22719160

IUPAC2-[1-(2-sulfoethyl)piperazin-2-yl]ethanesulfonic acid
SMILESO=S(=O)(O)CCC1CNCCN1CCS(=O)(=O)O
InChIInChI=1S/C8H18N2O6S2/c11-17(12,13)5-1-8-7-9-2-3-10(8)4-6-18(14,15)16/h8-9H,1-7H2,(H,11,12,13)(H,14,15,16)
InChIKeyNABMTTWARSHKGC-UHFFFAOYSA-N
MW302.37 g/mol
LogP-1.57
Rot. Bonds6

About 2-[1-(2-sulfoethyl)piperazin-2-yl]ethanesulfonic acid

2-[1-(2-sulfoethyl)piperazin-2-yl]ethanesulfonic acid (PubChem CID 22719160) has the molecular formula C8H18N2O6S2 and a molecular weight of 302.37 g/mol. Its IUPAC name is 2-[1-(2-sulfoethyl)piperazin-2-yl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[1-(2-sulfoethyl)piperazin-2-yl]ethanesulfonic acid
PubChem CID22719160
Molecular FormulaC8H18N2O6S2
Molecular Weight302.37 g/mol
Exact Mass302.06
IUPAC Name2-[1-(2-sulfoethyl)piperazin-2-yl]ethanesulfonic acid
SMILESO=S(=O)(O)CCC1CNCCN1CCS(=O)(=O)O
InChIInChI=1S/C8H18N2O6S2/c11-17(12,13)5-1-8-7-9-2-3-10(8)4-6-18(14,15)16/h8-9H,1-7H2,(H,11,12,13)(H,14,15,16)
InChIKeyNABMTTWARSHKGC-UHFFFAOYSA-N
XLogP-1.57
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 5-1.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[1-(2-sulfoethyl)piperazin-2-yl]ethanesulfonic acid with MolForge

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

Launch Full Analysis

Related Compounds

Piperazine-1-propanesulphonic acid
CID 11971145
N,N'-bis(3-sulfopropyl)ethylenediamine
CID 21708428
2-[4-(2-Sulfonatoethyl)piperazine-1,4-diium-1-yl]ethanesulfonate
CID 6992709
Piperazine diethanesulfonic acid
CID 22263240
N-hydroxyethylpiperazine-n-2-ethanesulphonic acid
CID 87393542
N,N-dimethyl-3-(3-methylpiperazin-1-yl)sulfonylpropane-1-sulfonamide
CID 121555234
2-[1-(2-Fluorosulfonylethyl)piperazin-2-yl]ethanesulfonyl fluoride
CID 18949346
3-Piperazin-1-ylpropane-1-sulfonic acid;trifluoromethanesulfonic acid
CID 175439277
2-Piperazin-1-ylethanesulfonic acid;hydrate
CID 155925929
2-[1-(Hydroxymethyl)piperazin-2-yl]ethanesulfonic acid
CID 91035823
Hydroxylpiperazine-2-ethanesulfonic acid
CID 129730655
Ethylpiperazine-n-2-ethanesulphonic acid
CID 129844605

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-sulfoethyl)piperazin-2-yl]ethanesulfonic acid?
The IUPAC name of 2-[1-(2-sulfoethyl)piperazin-2-yl]ethanesulfonic acid (CID 22719160) is 2-[1-(2-sulfoethyl)piperazin-2-yl]ethanesulfonic acid.
What is the SMILES notation for 2-[1-(2-sulfoethyl)piperazin-2-yl]ethanesulfonic acid?
The canonical SMILES for 2-[1-(2-sulfoethyl)piperazin-2-yl]ethanesulfonic acid is O=S(=O)(O)CCC1CNCCN1CCS(=O)(=O)O.
What is the InChIKey of 2-[1-(2-sulfoethyl)piperazin-2-yl]ethanesulfonic acid?
The InChIKey is NABMTTWARSHKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O6S2/c11-17(12,13)5-1-8-7-9-2-3-10(8)4-6-18(14,15)16/h8-9H,1-7H2,(H,11,12,13)(H,14,15,16).
What are the key properties of 2-[1-(2-sulfoethyl)piperazin-2-yl]ethanesulfonic acid?
2-[1-(2-sulfoethyl)piperazin-2-yl]ethanesulfonic acid has a molecular weight of 302.37 g/mol, XLogP of -1.57, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-sulfoethyl)piperazin-2-yl]ethanesulfonic acid is sourced from PubChem (CID 22719160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).