1-[2-(2-hydroxyethyl)piperidin-1-yl]ethanesulfonic acid

C9H19NO4S — CID 139933135

IUPAC1-[2-(2-hydroxyethyl)piperidin-1-yl]ethanesulfonic acid
SMILESCC(N1CCCCC1CCO)S(=O)(=O)O
InChIInChI=1S/C9H19NO4S/c1-8(15(12,13)14)10-6-3-2-4-9(10)5-7-11/h8-9,11H,2-7H2,1H3,(H,12,13,14)
InChIKeyDRCABIOUKIYIIK-UHFFFAOYSA-N
MW237.32 g/mol
LogP0.46
Rot. Bonds4

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

1-[2-(2-hydroxyethyl)piperidin-1-yl]ethanesulfonic acid (PubChem CID 139933135) has the molecular formula C9H19NO4S and a molecular weight of 237.32 g/mol. Its IUPAC name is 1-[2-(2-hydroxyethyl)piperidin-1-yl]ethanesulfonic acid.

Molecular Properties

Compound Name1-[2-(2-hydroxyethyl)piperidin-1-yl]ethanesulfonic acid
PubChem CID139933135
Molecular FormulaC9H19NO4S
Molecular Weight237.32 g/mol
Exact Mass237.10
IUPAC Name1-[2-(2-hydroxyethyl)piperidin-1-yl]ethanesulfonic acid
SMILESCC(N1CCCCC1CCO)S(=O)(=O)O
InChIInChI=1S/C9H19NO4S/c1-8(15(12,13)14)10-6-3-2-4-9(10)5-7-11/h8-9,11H,2-7H2,1H3,(H,12,13,14)
InChIKeyDRCABIOUKIYIIK-UHFFFAOYSA-N
XLogP0.46
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 50.46
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-[2-(2-Hydroxyethyl)piperidin-1-yl]propane-1-sulfonic acid
CID 11976703
2-[Bis(1-hydroxyhexan-2-yl)amino]ethanesulfonic acid
CID 58122632
2-[Hexan-2-yl(1-hydroxyhexan-2-yl)amino]ethanesulfonic acid
CID 58502705
hydroxy-[(2R)-1-methylpiperidin-2-yl]methanesulfonic acid;tungsten
CID 59075947
hydroxy-[(2S)-1-methylpiperidin-2-yl]methanesulfonic acid;tungsten
CID 59075951
2-[2-(2-Hydroxyethyl)piperidin-1-yl]ethanesulfonic acid
CID 139630339
4-(Dimethylamino)-2-hydroxytridecane-1-sulfonic acid
CID 17938286
2-[1-(2-Ethoxyethylsulfonyl)piperidin-2-yl]ethanol
CID 55174882
2-[1-(2-Methylsulfonylethylsulfonyl)piperidin-2-yl]ethanol
CID 55175243
2-[2-(2-Hydroxyethyl)piperidin-1-yl]sulfonylacetonitrile
CID 55208108
hydroxy-[(2R)-1-methylpiperidin-2-yl]methanesulfonic acid
CID 59075948
hydroxy-[(2S)-1-methylpiperidin-2-yl]methanesulfonic acid
CID 59075952

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-hydroxyethyl)piperidin-1-yl]ethanesulfonic acid?
The IUPAC name of 1-[2-(2-hydroxyethyl)piperidin-1-yl]ethanesulfonic acid (CID 139933135) is 1-[2-(2-hydroxyethyl)piperidin-1-yl]ethanesulfonic acid.
What is the SMILES notation for 1-[2-(2-hydroxyethyl)piperidin-1-yl]ethanesulfonic acid?
The canonical SMILES for 1-[2-(2-hydroxyethyl)piperidin-1-yl]ethanesulfonic acid is CC(N1CCCCC1CCO)S(=O)(=O)O.
What is the InChIKey of 1-[2-(2-hydroxyethyl)piperidin-1-yl]ethanesulfonic acid?
The InChIKey is DRCABIOUKIYIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO4S/c1-8(15(12,13)14)10-6-3-2-4-9(10)5-7-11/h8-9,11H,2-7H2,1H3,(H,12,13,14).
What are the key properties of 1-[2-(2-hydroxyethyl)piperidin-1-yl]ethanesulfonic acid?
1-[2-(2-hydroxyethyl)piperidin-1-yl]ethanesulfonic acid has a molecular weight of 237.32 g/mol, XLogP of 0.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-hydroxyethyl)piperidin-1-yl]ethanesulfonic acid is sourced from PubChem (CID 139933135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).