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

• ChemBase ID: 44671
• Molecular Formular: C13H6Cl3NO3S
• Molecular Mass: 362.61564
• Monoisotopic Mass: 360.9133971
• SMILES: c1cc(c(cc1)C#N)S(=O)(=O)Oc1c(cc(cc1Cl)Cl)Cl
• Canonical SMILES: N#Cc1ccccc1S(=O)(=O)Oc1c(Cl)cc(cc1Cl)Cl
• InChI: InChI=1S/C13H6Cl3NO3S/c14-9-5-10(15)13(11(16)6-9)20-21(18,19)12-4-2-1-3-8(12)7-17/h1-6H
• InChIKey: XKBVDFYANWSZLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trichlorophenyl 2-cyanobenzene-1-sulfonate
• IUPAC Traditional name: 2,4,6-trichlorophenyl 2-cyanobenzenesulfonate
• Synonyms: 2,4,6-Trichlorophenyl 2-cyanobenzenesulfonate

Database IDs

• MDL Number: MFCD12498725
• PubChem SID: 162049434
• PubChem CID: 26946314

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.858302
• LogD (pH = 7.4): 4.858302
• Log P: 4.858302
• Molar Refractivity: 81.0764 cm^3
• Polarizability: 32.395695 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 181 °C; 178-181°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%