1-(3,4-dimethylbenzenesulfonyl)piperazine

• ChemBase ID: 26777
• Molecular Formular: C12H18N2O2S
• Molecular Mass: 254.34852
• Monoisotopic Mass: 254.10889883
• SMILES: S(=O)(=O)(N1CCNCC1)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1C)S(=O)(=O)N1CCNCC1
• InChI: InChI=1S/C12H18N2O2S/c1-10-3-4-12(9-11(10)2)17(15,16)14-7-5-13-6-8-14/h3-4,9,13H,5-8H2,1-2H3
• InChIKey: KVWMTCHRBNHJNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethylbenzenesulfonyl)piperazine
• IUPAC Traditional name: 1-(3,4-dimethylbenzenesulfonyl)piperazine
• Synonyms: 1-[(3,4-Dimethylphenyl)sulfonyl]piperazine; 1-(3,4-Dimethyl-benzenesulfonyl)-piperazine

Database IDs

• CAS Number: 524711-31-7
• MDL Number: MFCD03444522
• PubChem SID: 160990084
• PubChem CID: 2384688

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.14410155
• LogD (pH = 7.4): 1.3189523
• Log P: 1.5175432
• Molar Refractivity: 68.8471 cm^3
• Polarizability: 27.29529 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 100°C
• Hydrophobicity(logP): 2.217

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%