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

C7H16N2O4S — CID 91035823

IUPAC2-[1-(hydroxymethyl)piperazin-2-yl]ethanesulfonic acid
SMILESO=S(=O)(O)CCC1CNCCN1CO
InChIInChI=1S/C7H16N2O4S/c10-6-9-3-2-8-5-7(9)1-4-14(11,12)13/h7-8,10H,1-6H2,(H,11,12,13)
InChIKeyHJJNSPCQBFZHLN-UHFFFAOYSA-N
MW224.28 g/mol
LogP-1.51
Rot. Bonds4

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

2-[1-(hydroxymethyl)piperazin-2-yl]ethanesulfonic acid (PubChem CID 91035823) has the molecular formula C7H16N2O4S and a molecular weight of 224.28 g/mol. Its IUPAC name is 2-[1-(hydroxymethyl)piperazin-2-yl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[1-(hydroxymethyl)piperazin-2-yl]ethanesulfonic acid
PubChem CID91035823
Molecular FormulaC7H16N2O4S
Molecular Weight224.28 g/mol
Exact Mass224.08
IUPAC Name2-[1-(hydroxymethyl)piperazin-2-yl]ethanesulfonic acid
SMILESO=S(=O)(O)CCC1CNCCN1CO
InChIInChI=1S/C7H16N2O4S/c10-6-9-3-2-8-5-7(9)1-4-14(11,12)13/h7-8,10H,1-6H2,(H,11,12,13)
InChIKeyHJJNSPCQBFZHLN-UHFFFAOYSA-N
XLogP-1.51
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 5-1.51
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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Related Compounds

Hydroxyethyl piperazineethanesulfonic acid
CID 17834126
2,4-(2-Hydroxyethyl)-1-piperazinyl ethane sulfonic acid
CID 17858687
Hydroxyethylpiperazinepropanesulfonic acid
CID 17888998
Piperazinediethanesulfonic acid
CID 22719160
2-Hydroxyethylpiperazine-2-ethanesulfonic acid
CID 53662856
4-(2-Hydroxyethyl) piperazine-2-ethanesulfonic acid
CID 54356498
4-Hydroxy-2-piperazin-1-ylbutane-1-sulfonic acid
CID 56987716
1-Hydroxy-2-[2-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid
CID 87075680
N-hydroxyethylpiperazine-n-2-ethanesulphonic acid
CID 87393542
Hydroxymethyl-piperazine-ethane-sulphonic acid
CID 129827412
Ethylpiperazine-n-2-ethanesulphonic acid
CID 129844605
Hydroxyethyl piperazineethanesulfonic acid potassium salt
CID 177256411

Frequently Asked Questions

What is the IUPAC name of 2-[1-(hydroxymethyl)piperazin-2-yl]ethanesulfonic acid?
The IUPAC name of 2-[1-(hydroxymethyl)piperazin-2-yl]ethanesulfonic acid (CID 91035823) is 2-[1-(hydroxymethyl)piperazin-2-yl]ethanesulfonic acid.
What is the SMILES notation for 2-[1-(hydroxymethyl)piperazin-2-yl]ethanesulfonic acid?
The canonical SMILES for 2-[1-(hydroxymethyl)piperazin-2-yl]ethanesulfonic acid is O=S(=O)(O)CCC1CNCCN1CO.
What is the InChIKey of 2-[1-(hydroxymethyl)piperazin-2-yl]ethanesulfonic acid?
The InChIKey is HJJNSPCQBFZHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2O4S/c10-6-9-3-2-8-5-7(9)1-4-14(11,12)13/h7-8,10H,1-6H2,(H,11,12,13).
What are the key properties of 2-[1-(hydroxymethyl)piperazin-2-yl]ethanesulfonic acid?
2-[1-(hydroxymethyl)piperazin-2-yl]ethanesulfonic acid has a molecular weight of 224.28 g/mol, XLogP of -1.51, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(hydroxymethyl)piperazin-2-yl]ethanesulfonic acid is sourced from PubChem (CID 91035823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).