1-(4-methoxybenzenesulfonyl)piperazine

• ChemBase ID: 14263
• Molecular Formular: C11H16N2O3S
• Molecular Mass: 256.32134
• Monoisotopic Mass: 256.08816338
• SMILES: S(=O)(=O)(N1CCNCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N1CCNCC1
• InChI: InChI=1S/C11H16N2O3S/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
• InChIKey: RYCVCXVHXZLECQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxybenzenesulfonyl)piperazine
• IUPAC Traditional name: 1-(4-methoxybenzenesulfonyl)piperazine
• Synonyms: 1-[(4-methoxybenzene)sulfonyl]piperazine; 1-[(4-Methoxyphenyl)sulfonyl]piperazine; 1-(4-Methoxy-benzenesulfonyl)-piperazine; 1-((4-methoxyphenyl)sulfonyl)piperazine

Database IDs

• CAS Number: 121751-67-5
• MDL Number: MFCD02050996
• PubChem SID: 160977570
• PubChem CID: 797560

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

• Partition Coefficient: -0.135

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%