2-chloro-4-(4-methanesulfonylphenyl)phenol

• ChemBase ID: 290954
• Molecular Formular: C13H11ClO3S
• Molecular Mass: 282.74264
• Monoisotopic Mass: 282.01174289
• SMILES: Oc1ccc(c2ccc(S(=O)(=O)C)cc2)cc1Cl
• Canonical SMILES: Oc1ccc(cc1Cl)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C13H11ClO3S/c1-18(16,17)11-5-2-9(3-6-11)10-4-7-13(15)12(14)8-10/h2-8,15H,1H3
• InChIKey: KFMZWXVTUIQXHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(4-methanesulfonylphenyl)phenol
• IUPAC Traditional name: 2-chloro-4-(4-methanesulfonylphenyl)phenol
• Synonyms: 3-Chloro-4'-(methylsulfonyl)-[1,1'-biphenyl]-4-ol

Database IDs

• CAS Number: 1261991-24-5
• PubChem SID: 180676485
• PubChem CID: 53221496

CALCULATED PROPERTIES

• Acid pKa: 7.7905145
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7590559
• LogD (pH = 7.4): 2.6142404
• Log P: 2.761259
• Molar Refractivity: 71.9835 cm^3
• Polarizability: 29.73401 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%