1-(4-methoxybenzenesulfonyl)piperazine hydrochloride

• ChemBase ID: 234729
• Molecular Formular: C11H17ClN2O3S
• Molecular Mass: 292.78228
• Monoisotopic Mass: 292.06484109
• SMILES: S(=O)(=O)(N1CCNCC1)c1ccc(cc1)OC.Cl
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N1CCNCC1.Cl
• InChI: InChI=1S/C11H16N2O3S.ClH/c1-16-10-2-4-11(5-3-10)17(14,15)13-8-6-12-7-9-13;/h2-5,12H,6-9H2,1H3;1H
• InChIKey: DTDOLSPOBGYTHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03028831
• PubChem SID: 164290639
• PubChem CID: 20847954

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3286155
• LogD (pH = 7.4): 0.13443832
• Log P: 0.3330291
• Molar Refractivity: 65.2279 cm^3
• Polarizability: 26.307161 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): 1.438

Product Information

• Purity: 95%
• Salt Data: HCl