2-[2-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;3-morpholin-4-ylpropane-1-sulfonic acid

C23H51N5O12S3 — CID 87289348

IUPAC2-[2-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;3-morpholin-4-ylpropane-1-sulfonic acid
SMILESO=S(=O)(O)CCCN1CCOCC1.O=S(=O)(O)CCN1CCN(CCO)CC1.O=S(=O)(O)CCN1CCNCC1CCO
InChIInChI=1S/2C8H18N2O4S.C7H15NO4S/c11-5-1-8-7-9-2-3-10(8)4-6-15(12,13)14;11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14;9-13(10,11)7-1-2-8-3-5-12-6-4-8/h8-9,11H,1-7H2,(H,12,13,14);11H,1-8H2,(H,12,13,14);1-7H2,(H,9,10,11)
InChIKeyINYDDVKSWMOFGZ-UHFFFAOYSA-N
MW685.88 g/mol
LogP-3.39
Rot. Bonds14

About 2-[2-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;3-morpholin-4-ylpropane-1-sulfonic acid

2-[2-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;3-morpholin-4-ylpropane-1-sulfonic acid (PubChem CID 87289348) has the molecular formula C23H51N5O12S3 and a molecular weight of 685.88 g/mol. Its IUPAC name is 2-[2-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;3-morpholin-4-ylpropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[2-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;3-morpholin-4-ylpropane-1-sulfonic acid
PubChem CID87289348
Molecular FormulaC23H51N5O12S3
Molecular Weight685.88 g/mol
Exact Mass685.27
IUPAC Name2-[2-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;3-morpholin-4-ylpropane-1-sulfonic acid
SMILESO=S(=O)(O)CCCN1CCOCC1.O=S(=O)(O)CCN1CCN(CCO)CC1.O=S(=O)(O)CCN1CCNCC1CCO
InChIInChI=1S/2C8H18N2O4S.C7H15NO4S/c11-5-1-8-7-9-2-3-10(8)4-6-15(12,13)14;11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14;9-13(10,11)7-1-2-8-3-5-12-6-4-8/h8-9,11H,1-7H2,(H,12,13,14);11H,1-8H2,(H,12,13,14);1-7H2,(H,9,10,11)
InChIKeyINYDDVKSWMOFGZ-UHFFFAOYSA-N
XLogP-3.39
TPSA237.79 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500685.88
LogP ≤ 5-3.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[2-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;3-morpholin-4-ylpropane-1-sulfonic acid with MolForge

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Related Compounds

2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-morpholin-4-ylethanesulfonic acid
CID 87217926
2-[1-(2-hydroxysulfonothioylethyl)piperazin-2-yl]ethanol
CID 166513972
sodium;hydride;3-morpholin-4-ylpropane-1-sulfonic acid
CID 172999805
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
12-morpholin-4-yldodecane-1-sulfonic acid
CID 18415240
10-[4-(2-hydroxyethyl)piperazin-1-yl]decane-1-sulfonic acid
CID 132598884
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
4-[2-[2-(2-methylpropyl)piperazin-1-yl]ethyl]morpholine
CID 82245440
acetic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid
CID 162316861
1-(3-methylsulfonylpropyl)-2-propylpiperazine
CID 64832534

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;3-morpholin-4-ylpropane-1-sulfonic acid?
The IUPAC name of 2-[2-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;3-morpholin-4-ylpropane-1-sulfonic acid (CID 87289348) is 2-[2-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;3-morpholin-4-ylpropane-1-sulfonic acid.
What is the SMILES notation for 2-[2-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;3-morpholin-4-ylpropane-1-sulfonic acid?
The canonical SMILES for 2-[2-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;3-morpholin-4-ylpropane-1-sulfonic acid is O=S(=O)(O)CCCN1CCOCC1.O=S(=O)(O)CCN1CCN(CCO)CC1.O=S(=O)(O)CCN1CCNCC1CCO.
What is the InChIKey of 2-[2-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;3-morpholin-4-ylpropane-1-sulfonic acid?
The InChIKey is INYDDVKSWMOFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H18N2O4S.C7H15NO4S/c11-5-1-8-7-9-2-3-10(8)4-6-15(12,13)14;11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14;9-13(10,11)7-1-2-8-3-5-12-6-4-8/h8-9,11H,1-7H2,(H,12,13,14);11H,1-8H2,(H,12,13,14);1-7H2,(H,9,10,11).
What are the key properties of 2-[2-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;3-morpholin-4-ylpropane-1-sulfonic acid?
2-[2-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;3-morpholin-4-ylpropane-1-sulfonic acid has a molecular weight of 685.88 g/mol, XLogP of -3.39, 14 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;3-morpholin-4-ylpropane-1-sulfonic acid is sourced from PubChem (CID 87289348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).