phenyl 2-(4-phenylpiperazin-1-ium-1-yl)ethanesulfonate

C18H23N2O3S+ — CID 8688088

IUPACphenyl 2-(4-phenylpiperazin-1-ium-1-yl)ethanesulfonate
SMILESO=S(=O)(CC[NH+]1CCN(c2ccccc2)CC1)Oc1ccccc1
InChIInChI=1S/C18H22N2O3S/c21-24(22,23-18-9-5-2-6-10-18)16-15-19-11-13-20(14-12-19)17-7-3-1-4-8-17/h1-10H,11-16H2/p+1
InChIKeyNKWKVVYRFCWABT-UHFFFAOYSA-O
MW347.46 g/mol
LogP0.80
Rot. Bonds6

About phenyl 2-(4-phenylpiperazin-1-ium-1-yl)ethanesulfonate

phenyl 2-(4-phenylpiperazin-1-ium-1-yl)ethanesulfonate (PubChem CID 8688088) has the molecular formula C18H23N2O3S+ and a molecular weight of 347.46 g/mol. Its IUPAC name is phenyl 2-(4-phenylpiperazin-1-ium-1-yl)ethanesulfonate.

Molecular Properties

Compound Namephenyl 2-(4-phenylpiperazin-1-ium-1-yl)ethanesulfonate
PubChem CID8688088
Molecular FormulaC18H23N2O3S+
Molecular Weight347.46 g/mol
Exact Mass347.14
IUPAC Namephenyl 2-(4-phenylpiperazin-1-ium-1-yl)ethanesulfonate
SMILESO=S(=O)(CC[NH+]1CCN(c2ccccc2)CC1)Oc1ccccc1
InChIInChI=1S/C18H22N2O3S/c21-24(22,23-18-9-5-2-6-10-18)16-15-19-11-13-20(14-12-19)17-7-3-1-4-8-17/h1-10H,11-16H2/p+1
InChIKeyNKWKVVYRFCWABT-UHFFFAOYSA-O
XLogP0.80
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenyl 2-piperidin-1-ium-1-ylethanesulfonate
CID 2252463
diphenyl ethane-1,2-disulfonate
CID 4219954
phenyl 2-[4-(3-chlorophenyl)piperazin-1-yl]ethanesulfonate
CID 8529702
2-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]isoindole-1,3-dione
CID 8597983
phenyl 2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]ethanesulfonate
CID 9126882
1-[2-(2-methoxyphenoxy)ethyl]-4-phenylpiperazin-1-ium
CID 4541365
N-[(3-methoxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide
CID 2692852
phenyl 2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanesulfonate
CID 8528524
phenyl 2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanesulfonate
CID 27778826
sodium;hydride;phenyl propane-1-sulfonate
CID 174291671
oxalic acid;phenyl 2-piperidin-1-ylethanesulfonate
CID 2829837
1-(4-methylphenyl)-4-(2-phenylethyl)piperazin-4-ium
CID 6942812

Frequently Asked Questions

What is the IUPAC name of phenyl 2-(4-phenylpiperazin-1-ium-1-yl)ethanesulfonate?
The IUPAC name of phenyl 2-(4-phenylpiperazin-1-ium-1-yl)ethanesulfonate (CID 8688088) is phenyl 2-(4-phenylpiperazin-1-ium-1-yl)ethanesulfonate.
What is the SMILES notation for phenyl 2-(4-phenylpiperazin-1-ium-1-yl)ethanesulfonate?
The canonical SMILES for phenyl 2-(4-phenylpiperazin-1-ium-1-yl)ethanesulfonate is O=S(=O)(CC[NH+]1CCN(c2ccccc2)CC1)Oc1ccccc1.
What is the InChIKey of phenyl 2-(4-phenylpiperazin-1-ium-1-yl)ethanesulfonate?
The InChIKey is NKWKVVYRFCWABT-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H22N2O3S/c21-24(22,23-18-9-5-2-6-10-18)16-15-19-11-13-20(14-12-19)17-7-3-1-4-8-17/h1-10H,11-16H2/p+1.
What are the key properties of phenyl 2-(4-phenylpiperazin-1-ium-1-yl)ethanesulfonate?
phenyl 2-(4-phenylpiperazin-1-ium-1-yl)ethanesulfonate has a molecular weight of 347.46 g/mol, XLogP of 0.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-(4-phenylpiperazin-1-ium-1-yl)ethanesulfonate is sourced from PubChem (CID 8688088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).