4-(benzenesulfonyl)phenol

• ChemBase ID: 259237
• Molecular Formular: C12H10O3S
• Molecular Mass: 234.271
• Monoisotopic Mass: 234.03506518
• SMILES: S(=O)(=O)(c1ccc(cc1)O)c1ccccc1
• Canonical SMILES: Oc1ccc(cc1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C12H10O3S/c13-10-6-8-12(9-7-10)16(14,15)11-4-2-1-3-5-11/h1-9,13H
• InChIKey: JSUKRBMPOXGCPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzenesulfonyl)phenol
• IUPAC Traditional name: 4-(benzenesulfonyl)phenol
• Synonyms: 4-(benzenesulfonyl)phenol

Database IDs

• MDL Number: MFCD00025037
• PubChem SID: 164315147
• PubChem CID: 343804

CALCULATED PROPERTIES

• Acid pKa: 7.715618
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6218987
• LogD (pH = 7.4): 2.454728
• Log P: 2.624515
• Molar Refractivity: 61.5711 cm^3
• Polarizability: 24.98601 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 2.505

Product Information

• Purity: 95%