4-(4-methanesulfonylpiperazine-1-carbonyl)phenol

• ChemBase ID: 275704
• Molecular Formular: C12H16N2O4S
• Molecular Mass: 284.33144
• Monoisotopic Mass: 284.083078
• SMILES: S(=O)(=O)(N1CCN(C(=O)c2ccc(cc2)O)CC1)C
• Canonical SMILES: O=C(c1ccc(cc1)O)N1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C12H16N2O4S/c1-19(17,18)14-8-6-13(7-9-14)12(16)10-2-4-11(15)5-3-10/h2-5,15H,6-9H2,1H3
• InChIKey: ODMLEYZBAFTMKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methanesulfonylpiperazine-1-carbonyl)phenol
• IUPAC Traditional name: 4-(4-methanesulfonylpiperazine-1-carbonyl)phenol
• Synonyms: 4-[(4-methanesulfonylpiperazin-1-yl)carbonyl]phenol

Database IDs

• MDL Number: MFCD17294995
• PubChem SID: 164331614
• PubChem CID: 54593821

CALCULATED PROPERTIES

• Acid pKa: 8.460139
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.46374765
• LogD (pH = 7.4): -0.49928814
• Log P: -0.46327436
• Molar Refractivity: 70.833 cm^3
• Polarizability: 27.644955 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): 0.647

Product Information

• Purity: 95%