2-[4-[2-(3-hydroxyphenoxy)acetyl]piperazin-1-ium-1-yl]ethanesulfonate

C14H20N2O6S — CID 2051318

IUPAC2-[4-[2-(3-hydroxyphenoxy)acetyl]piperazin-1-ium-1-yl]ethanesulfonate
SMILESO=C(COc1cccc(O)c1)N1CC[NH+](CCS(=O)(=O)[O-])CC1
InChIInChI=1S/C14H20N2O6S/c17-12-2-1-3-13(10-12)22-11-14(18)16-6-4-15(5-7-16)8-9-23(19,20)21/h1-3,10,17H,4-9,11H2,(H,19,20,21)
InChIKeyFVDSCPMCCREYMA-UHFFFAOYSA-N
MW344.39 g/mol
LogP-1.96
Rot. Bonds6

About 2-[4-[2-(3-hydroxyphenoxy)acetyl]piperazin-1-ium-1-yl]ethanesulfonate

2-[4-[2-(3-hydroxyphenoxy)acetyl]piperazin-1-ium-1-yl]ethanesulfonate (PubChem CID 2051318) has the molecular formula C14H20N2O6S and a molecular weight of 344.39 g/mol. Its IUPAC name is 2-[4-[2-(3-hydroxyphenoxy)acetyl]piperazin-1-ium-1-yl]ethanesulfonate.

Molecular Properties

Compound Name2-[4-[2-(3-hydroxyphenoxy)acetyl]piperazin-1-ium-1-yl]ethanesulfonate
PubChem CID2051318
Molecular FormulaC14H20N2O6S
Molecular Weight344.39 g/mol
Exact Mass344.10
IUPAC Name2-[4-[2-(3-hydroxyphenoxy)acetyl]piperazin-1-ium-1-yl]ethanesulfonate
SMILESO=C(COc1cccc(O)c1)N1CC[NH+](CCS(=O)(=O)[O-])CC1
InChIInChI=1S/C14H20N2O6S/c17-12-2-1-3-13(10-12)22-11-14(18)16-6-4-15(5-7-16)8-9-23(19,20)21/h1-3,10,17H,4-9,11H2,(H,19,20,21)
InChIKeyFVDSCPMCCREYMA-UHFFFAOYSA-N
XLogP-1.96
TPSA111.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 5-1.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-(2-hydroxyphenoxy)acetyl]piperazin-1-ium-1-yl]ethanesulfonate
CID 2051316
2-(3-hydroxyphenoxy)-1-piperidin-1-ylethanone
CID 43143553
(2R)-2-hydroxy-3-[4-[2-(3-hydroxyphenoxy)acetyl]piperazin-1-yl]propane-1-sulfonic acid
CID 2051367
2-(3-hydroxyphenoxy)-1-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethanone
CID 164556804
2-(3-hydroxyphenoxy)-1-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 2052018
1-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-(3-hydroxyphenoxy)ethanone
CID 2051838
1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-(3-hydroxyphenoxy)ethanone
CID 4741117
2-(3-methylphenoxy)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 4743890
1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 26204258
3-[4-[2-(3-methoxyphenoxy)acetyl]piperazin-1-yl]-3-oxopropanoate
CID 2050396
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
1-(4-ethylpiperazin-4-ium-1-yl)-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone
CID 7741281

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-hydroxyphenoxy)acetyl]piperazin-1-ium-1-yl]ethanesulfonate?
The IUPAC name of 2-[4-[2-(3-hydroxyphenoxy)acetyl]piperazin-1-ium-1-yl]ethanesulfonate (CID 2051318) is 2-[4-[2-(3-hydroxyphenoxy)acetyl]piperazin-1-ium-1-yl]ethanesulfonate.
What is the SMILES notation for 2-[4-[2-(3-hydroxyphenoxy)acetyl]piperazin-1-ium-1-yl]ethanesulfonate?
The canonical SMILES for 2-[4-[2-(3-hydroxyphenoxy)acetyl]piperazin-1-ium-1-yl]ethanesulfonate is O=C(COc1cccc(O)c1)N1CC[NH+](CCS(=O)(=O)[O-])CC1.
What is the InChIKey of 2-[4-[2-(3-hydroxyphenoxy)acetyl]piperazin-1-ium-1-yl]ethanesulfonate?
The InChIKey is FVDSCPMCCREYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O6S/c17-12-2-1-3-13(10-12)22-11-14(18)16-6-4-15(5-7-16)8-9-23(19,20)21/h1-3,10,17H,4-9,11H2,(H,19,20,21).
What are the key properties of 2-[4-[2-(3-hydroxyphenoxy)acetyl]piperazin-1-ium-1-yl]ethanesulfonate?
2-[4-[2-(3-hydroxyphenoxy)acetyl]piperazin-1-ium-1-yl]ethanesulfonate has a molecular weight of 344.39 g/mol, XLogP of -1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-hydroxyphenoxy)acetyl]piperazin-1-ium-1-yl]ethanesulfonate is sourced from PubChem (CID 2051318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).