1-[4-(piperazine-1-sulfonyl)phenyl]ethan-1-one hydrochloride

• ChemBase ID: 235375
• Molecular Formular: C12H17ClN2O3S
• Molecular Mass: 304.79298
• Monoisotopic Mass: 304.06484109
• SMILES: S(=O)(=O)(N1CCNCC1)c1ccc(C(=O)C)cc1.Cl
• Canonical SMILES: CC(=O)c1ccc(cc1)S(=O)(=O)N1CCNCC1.Cl
• InChI: InChI=1S/C12H16N2O3S.ClH/c1-10(15)11-2-4-12(5-3-11)18(16,17)14-8-6-13-7-9-14;/h2-5,13H,6-9H2,1H3;1H
• InChIKey: IZUJYVDNJPGALP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(piperazine-1-sulfonyl)phenyl]ethan-1-one hydrochloride
• IUPAC Traditional name: 1-[4-(piperazine-1-sulfonyl)phenyl]ethanone hydrochloride
• Synonyms: 1-[4-(piperazin-1-ylsulfonyl)phenyl]ethanone hydrochloride

Database IDs

• MDL Number: MFCD07288191
• PubChem SID: 164291285
• PubChem CID: 16245021

CALCULATED PROPERTIES

• Acid pKa: 15.675316
• 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: 27.524391 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.843

Product Information

• Purity: 95%
• Salt Data: HCl