1-(5-chloro-2-methoxybenzenesulfonyl)piperazine

• ChemBase ID: 16651
• Molecular Formular: C11H15ClN2O3S
• Molecular Mass: 290.7664
• Monoisotopic Mass: 290.04919103
• SMILES: c1(c(ccc(c1)Cl)OC)S(=O)(=O)N1CCNCC1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1CCNCC1)Cl
• InChI: InChI=1S/C11H15ClN2O3S/c1-17-10-3-2-9(12)8-11(10)18(15,16)14-6-4-13-5-7-14/h2-3,8,13H,4-7H2,1H3
• InChIKey: AROSEUNOEYMHLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloro-2-methoxybenzenesulfonyl)piperazine
• IUPAC Traditional name: 1-(5-chloro-2-methoxybenzenesulfonyl)piperazine
• Synonyms: 1-(5-chloro-2-methoxybenzenesulfonyl)piperazine; 1-(5-Chloro-2-methoxy-benzenesulfonyl)-piperazine

Database IDs

• MDL Number: MFCD03444533
• PubChem SID: 160979958
• PubChem CID: 1071339

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.72457
• LogD (pH = 7.4): 0.73848337
• Log P: 0.93707377
• Molar Refractivity: 70.0327 cm^3
• Polarizability: 28.226732 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.72

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%