1-[3-(piperazine-1-sulfonyl)phenyl]ethan-1-one hydrochloride

• ChemBase ID: 252427
• Molecular Formular: C12H17ClN2O3S
• Molecular Mass: 304.79298
• Monoisotopic Mass: 304.06484109
• SMILES: S(=O)(=O)(N1CCNCC1)c1cc(C(=O)C)ccc1.Cl
• Canonical SMILES: CC(=O)c1cccc(c1)S(=O)(=O)N1CCNCC1.Cl
• InChI: InChI=1S/C12H16N2O3S.ClH/c1-10(15)11-3-2-4-12(9-11)18(16,17)14-7-5-13-6-8-14;/h2-4,9,13H,5-8H2,1H3;1H
• InChIKey: MUCGFVXIWJXKJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(piperazine-1-sulfonyl)phenyl]ethan-1-one hydrochloride
• IUPAC Traditional name: 1-[3-(piperazine-1-sulfonyl)phenyl]ethanone hydrochloride
• Synonyms: 1-[3-(piperazin-1-ylsulfonyl)phenyl]ethanone hydrochloride

Database IDs

• MDL Number: MFCD07289458
• PubChem SID: 164308337
• PubChem CID: 16246066

CALCULATED PROPERTIES

• Acid pKa: 15.7404785
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5179816
• LogD (pH = 7.4): -0.11616862
• Log P: 0.048347875
• Molar Refractivity: 69.1675 cm^3
• Polarizability: 27.52389 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): 0.843

Product Information

• Purity: 95%
• Salt Data: HCl