2,3,6-trifluorobenzene-1-sulfonamide

• ChemBase ID: 71453
• Molecular Formular: C6H4F3NO2S
• Molecular Mass: 211.1616696
• Monoisotopic Mass: 210.99148403
• SMILES: c1(c(c(ccc1F)F)F)S(=O)(=O)N
• Canonical SMILES: Fc1ccc(c(c1F)S(=O)(=O)N)F
• InChI: InChI=1S/C6H4F3NO2S/c7-3-1-2-4(8)6(5(3)9)13(10,11)12/h1-2H,(H2,10,11,12)
• InChIKey: YRAITQGEDDYCMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,6-trifluorobenzene-1-sulfonamide
• IUPAC Traditional name: 2,3,6-trifluorobenzenesulfonamide
• Synonyms: 2,3,6-Trifluorobenzenesulfonamide

Database IDs

• CAS Number: 1204574-42-4
• MDL Number: MFCD12922565
• PubChem SID: 162037043
• PubChem CID: 18423787

CALCULATED PROPERTIES

• Acid pKa: 6.59124
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.97753185
• LogD (pH = 7.4): 0.37501806
• Log P: 1.0073824
• Molar Refractivity: 38.8651 cm^3
• Polarizability: 15.162074 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 97%