2,4,6-trichlorophenyl ethane-1-sulfonate

• ChemBase ID: 44674
• Molecular Formular: C8H7Cl3O3S
• Molecular Mass: 289.56338
• Monoisotopic Mass: 287.91814812
• SMILES: S(=O)(=O)(Oc1c(cc(cc1Cl)Cl)Cl)CC
• Canonical SMILES: CCS(=O)(=O)Oc1c(Cl)cc(cc1Cl)Cl
• InChI: InChI=1S/C8H7Cl3O3S/c1-2-15(12,13)14-8-6(10)3-5(9)4-7(8)11/h3-4H,2H2,1H3
• InChIKey: CNMAELLKDFWHPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trichlorophenyl ethane-1-sulfonate
• IUPAC Traditional name: 2,4,6-trichlorophenyl ethanesulfonate
• Synonyms: 2,4,6-Trichlorophenyl 1-ethanesulfonate

Database IDs

• MDL Number: MFCD12498727
• PubChem SID: 162049437
• PubChem CID: 45588440

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3966768
• LogD (pH = 7.4): 3.3966768
• Log P: 3.3966768
• Molar Refractivity: 60.0782 cm^3
• Polarizability: 24.765825 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74 °C; 72-74°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%