ethanesulfonic acid;2-piperidin-4-ylethanol

C9H21NO4S — CID 88652119

IUPACethanesulfonic acid;2-piperidin-4-ylethanol
SMILESCCS(=O)(=O)O.OCCC1CCNCC1
InChIInChI=1S/C7H15NO.C2H6O3S/c9-6-3-7-1-4-8-5-2-7;1-2-6(3,4)5/h7-9H,1-6H2;2H2,1H3,(H,3,4,5)
InChIKeyDPXWTSLILSAJAA-UHFFFAOYSA-N
MW239.34 g/mol
LogP0.26
Rot. Bonds3

About ethanesulfonic acid;2-piperidin-4-ylethanol

ethanesulfonic acid;2-piperidin-4-ylethanol (PubChem CID 88652119) has the molecular formula C9H21NO4S and a molecular weight of 239.34 g/mol. Its IUPAC name is ethanesulfonic acid;2-piperidin-4-ylethanol.

Molecular Properties

Compound Nameethanesulfonic acid;2-piperidin-4-ylethanol
PubChem CID88652119
Molecular FormulaC9H21NO4S
Molecular Weight239.34 g/mol
Exact Mass239.12
IUPAC Nameethanesulfonic acid;2-piperidin-4-ylethanol
SMILESCCS(=O)(=O)O.OCCC1CCNCC1
InChIInChI=1S/C7H15NO.C2H6O3S/c9-6-3-7-1-4-8-5-2-7;1-2-6(3,4)5/h7-9H,1-6H2;2H2,1H3,(H,3,4,5)
InChIKeyDPXWTSLILSAJAA-UHFFFAOYSA-N
XLogP0.26
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2-Hydroxyethyl)piperidin-1-yl]propane-1-sulfonic acid
CID 10220612
3-(5-Hydroxypentylamino)propane-1-sulfonic acid
CID 18360626
2-[4-(2-Hydroxyethyl)piperidin-1-yl]ethanesulfonic acid
CID 22642303
1-[4-(2-Hydroxyethyl)piperidin-1-yl]ethanesulfonic acid
CID 54220276
1-Hydroxy-5-piperazin-1-ylpentane-3-sulfonic acid
CID 87410113
3-[(5-Hydroxy-3-methylpentyl)amino]propane-1-sulfonic acid
CID 87801942
2-Piperidin-4-ylethyl methanesulfonate
CID 91238311
5-Hydroxy-3,3-bis(2-hydroxyethyl)-1-(methylamino)pentane-1-sulfonic acid
CID 139775812
3-[3-(Hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]propane-1-sulfonic acid
CID 143868840
4-Hydroxy-2-piperazin-2-ylbutane-1-sulfonic acid
CID 152004838
3-Methyl-4-(3-piperidin-1-ylsulfonylpropylamino)butan-1-ol
CID 173124364
Ethyl 4-(2-hydroxyethyl)piperidine-2-sulfonate
CID 174689274

Frequently Asked Questions

What is the IUPAC name of ethanesulfonic acid;2-piperidin-4-ylethanol?
The IUPAC name of ethanesulfonic acid;2-piperidin-4-ylethanol (CID 88652119) is ethanesulfonic acid;2-piperidin-4-ylethanol.
What is the SMILES notation for ethanesulfonic acid;2-piperidin-4-ylethanol?
The canonical SMILES for ethanesulfonic acid;2-piperidin-4-ylethanol is CCS(=O)(=O)O.OCCC1CCNCC1.
What is the InChIKey of ethanesulfonic acid;2-piperidin-4-ylethanol?
The InChIKey is DPXWTSLILSAJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO.C2H6O3S/c9-6-3-7-1-4-8-5-2-7;1-2-6(3,4)5/h7-9H,1-6H2;2H2,1H3,(H,3,4,5).
What are the key properties of ethanesulfonic acid;2-piperidin-4-ylethanol?
ethanesulfonic acid;2-piperidin-4-ylethanol has a molecular weight of 239.34 g/mol, XLogP of 0.26, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethanesulfonic acid;2-piperidin-4-ylethanol is sourced from PubChem (CID 88652119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).