4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenesulfonic acid

C12H18N2O4S — CID 22147110

IUPAC4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(N2CCN(CCO)CC2)cc1
InChIInChI=1S/C12H18N2O4S/c15-10-9-13-5-7-14(8-6-13)11-1-3-12(4-2-11)19(16,17)18/h1-4,15H,5-10H2,(H,16,17,18)
InChIKeyTWPGEJDQDCOVJA-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.05
Rot. Bonds4

About 4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenesulfonic acid

4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenesulfonic acid (PubChem CID 22147110) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenesulfonic acid
PubChem CID22147110
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(N2CCN(CCO)CC2)cc1
InChIInChI=1S/C12H18N2O4S/c15-10-9-13-5-7-14(8-6-13)11-1-3-12(4-2-11)19(16,17)18/h1-4,15H,5-10H2,(H,16,17,18)
InChIKeyTWPGEJDQDCOVJA-UHFFFAOYSA-N
XLogP0.05
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-hydroxybutyl)piperazin-1-yl]benzenesulfonic acid
CID 91297710
2-[4-(4-propylsulfonylphenyl)piperazin-1-yl]ethanol
CID 61151230
2-[4-(4-pyrrolidin-1-ylphenyl)sulfonylpiperazin-1-yl]ethanol
CID 168512153
4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-methylbenzenesulfonamide
CID 63310106
2-[4-(4-bromophenyl)piperazin-1-yl]ethanol
CID 82124353
2-[4-(4-nitrosophenyl)piperazin-1-yl]ethanol;dihydrochloride
CID 19099001
2-[4-(3-amino-4-methylsulfonylphenyl)piperazin-1-yl]ethanol
CID 53408978
[4-[4-(3-hydroxypropyl)piperazin-1-yl]anilino]methanesulfonic acid
CID 175239692
1-(2-bromoethyl)-4-(4-methylsulfonylphenyl)piperazine
CID 80672677
ethyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoate
CID 141462243
2-[4-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]piperazin-1-yl]ethanol
CID 175001493
2-amino-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenesulfonamide
CID 107213964

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenesulfonic acid?
The IUPAC name of 4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenesulfonic acid (CID 22147110) is 4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenesulfonic acid.
What is the SMILES notation for 4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenesulfonic acid?
The canonical SMILES for 4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenesulfonic acid is O=S(=O)(O)c1ccc(N2CCN(CCO)CC2)cc1.
What is the InChIKey of 4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenesulfonic acid?
The InChIKey is TWPGEJDQDCOVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c15-10-9-13-5-7-14(8-6-13)11-1-3-12(4-2-11)19(16,17)18/h1-4,15H,5-10H2,(H,16,17,18).
What are the key properties of 4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenesulfonic acid?
4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenesulfonic acid has a molecular weight of 286.35 g/mol, XLogP of 0.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenesulfonic acid is sourced from PubChem (CID 22147110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).