2,6-dichloro-4-methanesulfonylphenol

• ChemBase ID: 10052
• Molecular Formular: C7H6Cl2O3S
• Molecular Mass: 241.09174
• Monoisotopic Mass: 239.94147041
• SMILES: S(=O)(=O)(C)c1cc(c(c(c1)Cl)O)Cl
• Canonical SMILES: Oc1c(Cl)cc(cc1Cl)S(=O)(=O)C
• InChI: InChI=1S/C7H6Cl2O3S/c1-13(11,12)4-2-5(8)7(10)6(9)3-4/h2-3,10H,1H3
• InChIKey: CTBGNTCBLZAIRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-4-methanesulfonylphenol
• IUPAC Traditional name: 2,6-dichloro-4-methanesulfonylphenol
• Synonyms: 2,6-Dichloro-4-methylsulfonylphenol; 3,5-Dichloro-4-hydroxyphenyl methyl sulphone; 2,6-Dichloro-4-(methylsulphonyl)phenol

Database IDs

• CAS Number: 20951-05-7
• MDL Number: MFCD00216500
• PubChem SID: 160973359
• PubChem CID: 735866

CALCULATED PROPERTIES

• Acid pKa: 4.6943293
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8758916
• LogD (pH = 7.4): -0.20898513
• Log P: 1.7180784
• Molar Refractivity: 51.6521 cm^3
• Polarizability: 20.887291 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223-224°C

Safety Information

• Storage Warning: Irritant/Store under Argon
• TSCA Listed: false