1-(2,3,5,6-tetramethylbenzenesulfonyl)piperazine hydrochloride

• ChemBase ID: 231697
• Molecular Formular: C14H23ClN2O2S
• Molecular Mass: 318.86262
• Monoisotopic Mass: 318.11687667
• SMILES: S(=O)(=O)(c1c(c(cc(c1C)C)C)C)N1CCNCC1.Cl
• Canonical SMILES: Cc1c(C)cc(c(c1S(=O)(=O)N1CCNCC1)C)C.Cl
• InChI: InChI=1S/C14H22N2O2S.ClH/c1-10-9-11(2)13(4)14(12(10)3)19(17,18)16-7-5-15-6-8-16;/h9,15H,5-8H2,1-4H3;1H
• InChIKey: OOQOXTUZTAEYDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3,5,6-tetramethylbenzenesulfonyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(2,3,5,6-tetramethylbenzenesulfonyl)piperazine hydrochloride
• Synonyms: 1-[(2,3,5,6-tetramethylphenyl)sulfonyl]piperazine hydrochloride

Database IDs

• MDL Number: MFCD08445297
• PubChem SID: 164287607
• PubChem CID: 42917349

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.88274145
• LogD (pH = 7.4): 2.3457952
• Log P: 2.544386
• Molar Refractivity: 78.9295 cm^3
• Polarizability: 30.823366 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 3.165

Product Information

• Purity: 95%
• Salt Data: HCl