ethanesulfonic acid;1-piperidin-1-ylethanol

C9H21NO4S — CID 87451338

IUPACethanesulfonic acid;1-piperidin-1-ylethanol
SMILESCC(O)N1CCCCC1.CCS(=O)(=O)O
InChIInChI=1S/C7H15NO.C2H6O3S/c1-7(9)8-5-3-2-4-6-8;1-2-6(3,4)5/h7,9H,2-6H2,1H3;2H2,1H3,(H,3,4,5)
InChIKeyAJFHTALCHLFJNX-UHFFFAOYSA-N
MW239.34 g/mol
LogP0.70
Rot. Bonds2

About ethanesulfonic acid;1-piperidin-1-ylethanol

ethanesulfonic acid;1-piperidin-1-ylethanol (PubChem CID 87451338) has the molecular formula C9H21NO4S and a molecular weight of 239.34 g/mol. Its IUPAC name is ethanesulfonic acid;1-piperidin-1-ylethanol.

Molecular Properties

Compound Nameethanesulfonic acid;1-piperidin-1-ylethanol
PubChem CID87451338
Molecular FormulaC9H21NO4S
Molecular Weight239.34 g/mol
Exact Mass239.12
IUPAC Nameethanesulfonic acid;1-piperidin-1-ylethanol
SMILESCC(O)N1CCCCC1.CCS(=O)(=O)O
InChIInChI=1S/C7H15NO.C2H6O3S/c1-7(9)8-5-3-2-4-6-8;1-2-6(3,4)5/h7,9H,2-6H2,1H3;2H2,1H3,(H,3,4,5)
InChIKeyAJFHTALCHLFJNX-UHFFFAOYSA-N
XLogP0.70
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1-Methylpiperidin-1-ium-1-yl)propane-1-sulfonic acid
CID 10130698
1-(1-Piperidinylsulfonyl)propan-2-ol
CID 119056772
1-(1-Piperidinylsulfonyl)butan-2-ol
CID 129875292
1-[4-(2-Hydroxyethyl)piperazin-1-yl]butane-1-sulfonic acid
CID 57487837
Sulfohexyl diethanolamine
CID 129712269
2-Hydroxy-3-piperidin-1-ylpropane-1-sulfonic acid
CID 11816931
Propan-2-yl 2-piperidin-1-ylethanesulfonate
CID 12260011
2-(1-Methylpiperidin-1-ium-1-yl)ethanesulfonic acid
CID 12260034
2-Piperidin-1-ylethyl ethanesulfonate
CID 18673395
Hexyl-bis(2-hydroxyethyl)-(3-sulfopropyl)azanium
CID 18689241
5-[Bis(2-hydroxyethyl)amino]pentane-1-sulfonic acid
CID 20545777
3-[4-Hydroxy-1-(4-methylpentyl)piperidin-1-ium-1-yl]propane-1-sulfonic acid
CID 20671728

Frequently Asked Questions

What is the IUPAC name of ethanesulfonic acid;1-piperidin-1-ylethanol?
The IUPAC name of ethanesulfonic acid;1-piperidin-1-ylethanol (CID 87451338) is ethanesulfonic acid;1-piperidin-1-ylethanol.
What is the SMILES notation for ethanesulfonic acid;1-piperidin-1-ylethanol?
The canonical SMILES for ethanesulfonic acid;1-piperidin-1-ylethanol is CC(O)N1CCCCC1.CCS(=O)(=O)O.
What is the InChIKey of ethanesulfonic acid;1-piperidin-1-ylethanol?
The InChIKey is AJFHTALCHLFJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO.C2H6O3S/c1-7(9)8-5-3-2-4-6-8;1-2-6(3,4)5/h7,9H,2-6H2,1H3;2H2,1H3,(H,3,4,5).
What are the key properties of ethanesulfonic acid;1-piperidin-1-ylethanol?
ethanesulfonic acid;1-piperidin-1-ylethanol has a molecular weight of 239.34 g/mol, XLogP of 0.70, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethanesulfonic acid;1-piperidin-1-ylethanol is sourced from PubChem (CID 87451338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).