1-(5-methanesulfonyl-2-methylbenzenesulfonyl)piperazine hydrochloride

• ChemBase ID: 259118
• Molecular Formular: C12H19ClN2O4S2
• Molecular Mass: 354.87326
• Monoisotopic Mass: 354.04747678
• SMILES: S(=O)(=O)(c1cc(S(=O)(=O)C)ccc1C)N1CCNCC1.Cl
• Canonical SMILES: Cc1ccc(cc1S(=O)(=O)N1CCNCC1)S(=O)(=O)C.Cl
• InChI: InChI=1S/C12H18N2O4S2.ClH/c1-10-3-4-11(19(2,15)16)9-12(10)20(17,18)14-7-5-13-6-8-14;/h3-4,9,13H,5-8H2,1-2H3;1H
• InChIKey: DJSRJWLBQLGEBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methanesulfonyl-2-methylbenzenesulfonyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(5-methanesulfonyl-2-methylbenzenesulfonyl)piperazine hydrochloride
• Synonyms: 1-[(5-methanesulfonyl-2-methylbenzene)sulfonyl]piperazine hydrochloride

Database IDs

• MDL Number: MFCD11857949
• PubChem SID: 164315028
• PubChem CID: 42962352

CALCULATED PROPERTIES

• Acid pKa: 19.690369
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6267171
• LogD (pH = 7.4): -0.29097202
• Log P: -0.1555697
• Molar Refractivity: 77.8095 cm^3
• Polarizability: 31.577684 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.352

Product Information

• Purity: 95%