1-(benzenesulfonyl)piperazine hydrochloride

• ChemBase ID: 231125
• Molecular Formular: C10H15ClN2O2S
• Molecular Mass: 262.7563
• Monoisotopic Mass: 262.05427641
• SMILES: S(=O)(=O)(N1CCNCC1)c1ccccc1.Cl
• Canonical SMILES: O=S(=O)(c1ccccc1)N1CCNCC1.Cl
• InChI: InChI=1S/C10H14N2O2S.ClH/c13-15(14,10-4-2-1-3-5-10)12-8-6-11-7-9-12;/h1-5,11H,6-9H2;1H
• InChIKey: DBKAXFRZGQJNHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(benzenesulfonyl)piperazine hydrochloride
• Synonyms: 1-(phenylsulfonyl)piperazine hydrochloride

Database IDs

• CAS Number: 14172-55-5
• MDL Number: MFCD08444040
• PubChem SID: 164287035
• PubChem CID: 2756581

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1709443
• LogD (pH = 7.4): 0.29210958
• Log P: 0.49070036
• Molar Refractivity: 58.7647 cm^3
• Polarizability: 23.771204 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 115°C
• Hydrophobicity(logP): 1.269

Product Information

• Purity: 95%
• Salt Data: HCl