4-(4-methanesulfonylpiperazin-1-yl)phenol

• ChemBase ID: 51264
• Molecular Formular: C11H16N2O3S
• Molecular Mass: 256.32134
• Monoisotopic Mass: 256.08816338
• SMILES: S(=O)(=O)(N1CCN(c2ccc(cc2)O)CC1)C
• Canonical SMILES: Oc1ccc(cc1)N1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C11H16N2O3S/c1-17(15,16)13-8-6-12(7-9-13)10-2-4-11(14)5-3-10/h2-5,14H,6-9H2,1H3
• InChIKey: BANAAVQEGHRTQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methanesulfonylpiperazin-1-yl)phenol
• IUPAC Traditional name: 4-(4-methanesulfonylpiperazin-1-yl)phenol
• Synonyms: 4-(4-(Methylsulfonyl)piperazin-1-yl)phenol

Database IDs

• CAS Number: 67915-03-1
• MDL Number: MFCD16090027
• PubChem SID: 162056027
• PubChem CID: 640049

CALCULATED PROPERTIES

• Acid pKa: 10.298082
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.34350234
• LogD (pH = 7.4): 0.34618676
• Log P: 0.34677708
• Molar Refractivity: 66.3898 cm^3
• Polarizability: 25.901922 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%