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

• ChemBase ID: 44682
• Molecular Formular: C9H9Cl3O3S
• Molecular Mass: 303.58996
• Monoisotopic Mass: 301.93379819
• SMILES: S(=O)(=O)(Oc1c(cc(cc1Cl)Cl)Cl)CCC
• Canonical SMILES: CCCS(=O)(=O)Oc1c(Cl)cc(cc1Cl)Cl
• InChI: InChI=1S/C9H9Cl3O3S/c1-2-3-16(13,14)15-9-7(11)4-6(10)5-8(9)12/h4-5H,2-3H2,1H3
• InChIKey: XKXZHTAZHUFVDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trichlorophenyl propane-1-sulfonate
• IUPAC Traditional name: 2,4,6-trichlorophenyl propane-1-sulfonate
• Synonyms: 2,4,6-Trichlorophenyl 1-propanesulfonate

Database IDs

• MDL Number: MFCD12498735
• PubChem SID: 162049445
• PubChem CID: 45588448

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9191992
• LogD (pH = 7.4): 3.9191992
• Log P: 3.9191992
• Molar Refractivity: 64.6022 cm^3
• Polarizability: 26.577133 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73 °C; 71-73°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%