2,4,6-trichlorophenyl phenylmethanesulfonate

• ChemBase ID: 44673
• Molecular Formular: C13H9Cl3O3S
• Molecular Mass: 351.63276
• Monoisotopic Mass: 349.93379819
• SMILES: S(=O)(=O)(Oc1c(cc(cc1Cl)Cl)Cl)Cc1ccccc1
• Canonical SMILES: Clc1cc(Cl)c(c(c1)Cl)OS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C13H9Cl3O3S/c14-10-6-11(15)13(12(16)7-10)19-20(17,18)8-9-4-2-1-3-5-9/h1-7H,8H2
• InChIKey: BLOMCQQCBMOQLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trichlorophenyl phenylmethanesulfonate
• IUPAC Traditional name: 2,4,6-trichlorophenyl phenylmethanesulfonate
• Synonyms: 2,4,6-Trichlorophenyl phenylmethanesulfonate

Database IDs

• MDL Number: MFCD01231356
• PubChem SID: 162049436
• PubChem CID: 45588439

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.764342
• LogD (pH = 7.4): 4.764342
• Log P: 4.764342
• Molar Refractivity: 79.9422 cm^3
• Polarizability: 32.389126 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109 °C; 107-109°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%