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

• ChemBase ID: 44668
• Molecular Formular: C13H9Cl3O3S
• Molecular Mass: 351.63276
• Monoisotopic Mass: 349.93379819
• SMILES: S(=O)(=O)(Oc1c(cc(cc1Cl)Cl)Cl)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Oc1c(Cl)cc(cc1Cl)Cl
• InChI: InChI=1S/C13H9Cl3O3S/c1-8-2-4-10(5-3-8)20(17,18)19-13-11(15)6-9(14)7-12(13)16/h2-7H,1H3
• InChIKey: YFPSNZVANNCQGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trichlorophenyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 2,4,6-trichlorophenyl 4-methylbenzenesulfonate
• Synonyms: 2,4,6-Trichlorophenyl 4-methylbenzenesulfonate

Database IDs

• CAS Number: 7466-04-8
• MDL Number: MFCD00422258
• PubChem SID: 162049431
• PubChem CID: 346074

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.515627
• LogD (pH = 7.4): 5.515627
• Log P: 5.515627
• Molar Refractivity: 80.396 cm^3
• Polarizability: 32.27884 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 82 - 84 °C; 82-84°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%