1-(4-ethoxybenzenesulfonyl)piperazine hydrochloride

• ChemBase ID: 233479
• Molecular Formular: C12H19ClN2O3S
• Molecular Mass: 306.80886
• Monoisotopic Mass: 306.08049116
• SMILES: S(=O)(=O)(N1CCNCC1)c1ccc(cc1)OCC.Cl
• Canonical SMILES: CCOc1ccc(cc1)S(=O)(=O)N1CCNCC1.Cl
• InChI: InChI=1S/C12H18N2O3S.ClH/c1-2-17-11-3-5-12(6-4-11)18(15,16)14-9-7-13-8-10-14;/h3-6,13H,2,7-10H2,1H3;1H
• InChIKey: DNEIFUPMWBVAQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethoxybenzenesulfonyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(4-ethoxybenzenesulfonyl)piperazine hydrochloride
• Synonyms: 1-[(4-ethoxyphenyl)sulfonyl]piperazine hydrochloride

Database IDs

• MDL Number: MFCD08445301
• PubChem SID: 164289389
• PubChem CID: 20847953

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.97180766
• LogD (pH = 7.4): 0.49124628
• Log P: 0.68983704
• Molar Refractivity: 69.9765 cm^3
• Polarizability: 28.141544 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.967

Product Information

• Purity: 95%
• Salt Data: HCl