2-[2-(1-hydroxyethyl)-4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid

C10H22N2O5S — CID 141252993

IUPAC2-[2-(1-hydroxyethyl)-4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid
SMILESCC(O)C1CN(CCO)CCN1CCS(=O)(=O)O
InChIInChI=1S/C10H22N2O5S/c1-9(14)10-8-11(4-6-13)2-3-12(10)5-7-18(15,16)17/h9-10,13-14H,2-8H2,1H3,(H,15,16,17)
InChIKeyJLRZVJNQOJAAHW-UHFFFAOYSA-N
MW282.36 g/mol
LogP-1.77
Rot. Bonds6

About 2-[2-(1-hydroxyethyl)-4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid

2-[2-(1-hydroxyethyl)-4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid (PubChem CID 141252993) has the molecular formula C10H22N2O5S and a molecular weight of 282.36 g/mol. Its IUPAC name is 2-[2-(1-hydroxyethyl)-4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[2-(1-hydroxyethyl)-4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid
PubChem CID141252993
Molecular FormulaC10H22N2O5S
Molecular Weight282.36 g/mol
Exact Mass282.12
IUPAC Name2-[2-(1-hydroxyethyl)-4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid
SMILESCC(O)C1CN(CCO)CCN1CCS(=O)(=O)O
InChIInChI=1S/C10H22N2O5S/c1-9(14)10-8-11(4-6-13)2-3-12(10)5-7-18(15,16)17/h9-10,13-14H,2-8H2,1H3,(H,15,16,17)
InChIKeyJLRZVJNQOJAAHW-UHFFFAOYSA-N
XLogP-1.77
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 5-1.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;dihydrochloride
CID 172776492
bis(2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid);dihydrochloride
CID 173116081
acetic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid
CID 162316861
2-[4-(2-hydroxyethyl)-3-[3-hydroxy-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylsulfonyloxy]propyl]piperazin-1-yl]ethanesulfonic acid
CID 88537868
2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-sulfanylethanol
CID 87984514
2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-morpholin-4-ylethanesulfonic acid
CID 87217926
sodium;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid
CID 45157594
10-[4-(2-hydroxyethyl)piperazin-1-yl]decane-1-sulfonic acid
CID 132598884
2-[(3R)-3-methyl-4-(2-methylpropyl)piperazin-1-yl]ethanol
CID 166175492
CID 88531629
CID 88531629
(1R)-1-[(2S)-1-(2-hydroxyethyl)piperidin-2-yl]ethanol
CID 129414162
(1R)-1-[(2R)-1-(2-hydroxyethyl)piperidin-2-yl]ethanol
CID 129414164

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-hydroxyethyl)-4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid?
The IUPAC name of 2-[2-(1-hydroxyethyl)-4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid (CID 141252993) is 2-[2-(1-hydroxyethyl)-4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid.
What is the SMILES notation for 2-[2-(1-hydroxyethyl)-4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid?
The canonical SMILES for 2-[2-(1-hydroxyethyl)-4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid is CC(O)C1CN(CCO)CCN1CCS(=O)(=O)O.
What is the InChIKey of 2-[2-(1-hydroxyethyl)-4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid?
The InChIKey is JLRZVJNQOJAAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2O5S/c1-9(14)10-8-11(4-6-13)2-3-12(10)5-7-18(15,16)17/h9-10,13-14H,2-8H2,1H3,(H,15,16,17).
What are the key properties of 2-[2-(1-hydroxyethyl)-4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid?
2-[2-(1-hydroxyethyl)-4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid has a molecular weight of 282.36 g/mol, XLogP of -1.77, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-hydroxyethyl)-4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid is sourced from PubChem (CID 141252993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).