ethanesulfonic acid;2-piperidin-1-ylethanol

C9H21NO4S — CID 87451337

IUPACethanesulfonic acid;2-piperidin-1-ylethanol
SMILESCCS(=O)(=O)O.OCCN1CCCCC1
InChIInChI=1S/C7H15NO.C2H6O3S/c9-7-6-8-4-2-1-3-5-8;1-2-6(3,4)5/h9H,1-7H2;2H2,1H3,(H,3,4,5)
InChIKeyWQAYEJWLVSENAW-UHFFFAOYSA-N
MW239.34 g/mol
LogP0.36
Rot. Bonds3

About ethanesulfonic acid;2-piperidin-1-ylethanol

ethanesulfonic acid;2-piperidin-1-ylethanol (PubChem CID 87451337) has the molecular formula C9H21NO4S and a molecular weight of 239.34 g/mol. Its IUPAC name is ethanesulfonic acid;2-piperidin-1-ylethanol.

Molecular Properties

Compound Nameethanesulfonic acid;2-piperidin-1-ylethanol
PubChem CID87451337
Molecular FormulaC9H21NO4S
Molecular Weight239.34 g/mol
Exact Mass239.12
IUPAC Nameethanesulfonic acid;2-piperidin-1-ylethanol
SMILESCCS(=O)(=O)O.OCCN1CCCCC1
InChIInChI=1S/C7H15NO.C2H6O3S/c9-7-6-8-4-2-1-3-5-8;1-2-6(3,4)5/h9H,1-7H2;2H2,1H3,(H,3,4,5)
InChIKeyWQAYEJWLVSENAW-UHFFFAOYSA-N
XLogP0.36
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 50.36
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

Hepps
CID 85255
Hepbs
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N-(2-Hydroxyethyl)-N,N-Dimethyl-3-Sulfopropan-1-Aminium
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(Morpholino)butanesulfonic acid
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1-[4-(2-Hydroxyethyl)piperazin-1-yl]butane-1-sulfonic acid
CID 57487837
4-(2-Hydroxyethyl)-1-piperazine-propane-sulfonic acid monohydrate
CID 129720418
(2-Hydroxyethyl)dimethyl(3-sulphopropyl)ammonium hydroxide
CID 3016019
Didodecyl-(2-hydroxyethyl)-(3-sulfopropyl)azanium
CID 123690233
Sulfohexyl diethanolamine
CID 129712269
Sulfooctyl diethanolamine
CID 129712280
Bis(2-hydroxyethyl)methyl-3-sulphopropylammonium hydroxide
CID 21149798
2-(3-Fluoro-2-hydroxypropyl)-6-methyl-1lambda6,2-thiazinane-1,1-dione
CID 165587292

Frequently Asked Questions

What is the IUPAC name of ethanesulfonic acid;2-piperidin-1-ylethanol?
The IUPAC name of ethanesulfonic acid;2-piperidin-1-ylethanol (CID 87451337) is ethanesulfonic acid;2-piperidin-1-ylethanol.
What is the SMILES notation for ethanesulfonic acid;2-piperidin-1-ylethanol?
The canonical SMILES for ethanesulfonic acid;2-piperidin-1-ylethanol is CCS(=O)(=O)O.OCCN1CCCCC1.
What is the InChIKey of ethanesulfonic acid;2-piperidin-1-ylethanol?
The InChIKey is WQAYEJWLVSENAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO.C2H6O3S/c9-7-6-8-4-2-1-3-5-8;1-2-6(3,4)5/h9H,1-7H2;2H2,1H3,(H,3,4,5).
What are the key properties of ethanesulfonic acid;2-piperidin-1-ylethanol?
ethanesulfonic acid;2-piperidin-1-ylethanol has a molecular weight of 239.34 g/mol, XLogP of 0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethanesulfonic acid;2-piperidin-1-ylethanol is sourced from PubChem (CID 87451337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).