1-(3-methylbenzenesulfonyl)piperazine

• ChemBase ID: 251401
• Molecular Formular: C11H16N2O2S
• Molecular Mass: 240.32194
• Monoisotopic Mass: 240.09324876
• SMILES: S(=O)(=O)(N1CCNCC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)S(=O)(=O)N1CCNCC1
• InChI: InChI=1S/C11H16N2O2S/c1-10-3-2-4-11(9-10)16(14,15)13-7-5-12-6-8-13/h2-4,9,12H,5-8H2,1H3
• InChIKey: NQUFUYGHYMSRSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylbenzenesulfonyl)piperazine
• IUPAC Traditional name: 1-(3-methylbenzenesulfonyl)piperazine
• Synonyms: 1-[(3-methylphenyl)sulfonyl]piperazine

Database IDs

• MDL Number: MFCD07850251
• PubChem SID: 164307311
• PubChem CID: 9115272

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6575229
• LogD (pH = 7.4): 0.80553097
• Log P: 1.0041218
• Molar Refractivity: 63.8059 cm^3
• Polarizability: 25.533018 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.768

Product Information

• Purity: 95%