phenyl 2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanesulfonate

C18H22N2O4S — CID 8528524

IUPACphenyl 2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanesulfonate
SMILESO=S(=O)(CCN1CCN(c2ccccc2O)CC1)Oc1ccccc1
InChIInChI=1S/C18H22N2O4S/c21-18-9-5-4-8-17(18)20-12-10-19(11-13-20)14-15-25(22,23)24-16-6-2-1-3-7-16/h1-9,21H,10-15H2
InChIKeyWUXSBDHBOYMQNS-UHFFFAOYSA-N
MW362.45 g/mol
LogP1.92
Rot. Bonds6

About phenyl 2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanesulfonate

phenyl 2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanesulfonate (PubChem CID 8528524) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is phenyl 2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanesulfonate.

Molecular Properties

Compound Namephenyl 2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanesulfonate
PubChem CID8528524
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Namephenyl 2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanesulfonate
SMILESO=S(=O)(CCN1CCN(c2ccccc2O)CC1)Oc1ccccc1
InChIInChI=1S/C18H22N2O4S/c21-18-9-5-4-8-17(18)20-12-10-19(11-13-20)14-15-25(22,23)24-16-6-2-1-3-7-16/h1-9,21H,10-15H2
InChIKeyWUXSBDHBOYMQNS-UHFFFAOYSA-N
XLogP1.92
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

phenyl 2-[4-(2-methylphenyl)piperazin-1-yl]ethanesulfonate
CID 8725059
oxalic acid;phenyl 2-piperidin-1-ylethanesulfonate
CID 2829837
phenyl 2-[4-(3-chlorophenyl)piperazin-1-yl]ethanesulfonate
CID 8529702
phenyl 2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]ethanesulfonate
CID 47535018
phenyl 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]ethanesulfonate
CID 39747300
phenyl 2-[4-(cyclopropylcarbamoyl)piperidin-1-yl]ethanesulfonate
CID 55915492
diphenyl ethane-1,2-disulfonate
CID 4219954
phenyl 2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanesulfonate
CID 18292590
2-[4-(2-hydroxyethyl)piperazin-1-yl]benzoic acid
CID 25360108
1-[2-(benzenesulfonyl)ethyl]-4-(2-methoxyphenyl)piperazine
CID 31338508
2-[4-[3-(4-propan-2-ylpiperazin-1-yl)propyl]piperazin-1-yl]phenol
CID 122157490
2-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]butyl]-4-methylbenzene-1,3-dicarboxylic acid
CID 150681071

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanesulfonate?
The IUPAC name of phenyl 2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanesulfonate (CID 8528524) is phenyl 2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanesulfonate.
What is the SMILES notation for phenyl 2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanesulfonate?
The canonical SMILES for phenyl 2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanesulfonate is O=S(=O)(CCN1CCN(c2ccccc2O)CC1)Oc1ccccc1.
What is the InChIKey of phenyl 2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanesulfonate?
The InChIKey is WUXSBDHBOYMQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c21-18-9-5-4-8-17(18)20-12-10-19(11-13-20)14-15-25(22,23)24-16-6-2-1-3-7-16/h1-9,21H,10-15H2.
What are the key properties of phenyl 2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanesulfonate?
phenyl 2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanesulfonate has a molecular weight of 362.45 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanesulfonate is sourced from PubChem (CID 8528524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).