2-methyl-3-(trifluoromethyl)benzene-1-sulfonamide

• ChemBase ID: 240733
• Molecular Formular: C8H8F3NO2S
• Molecular Mass: 239.2148296
• Monoisotopic Mass: 239.02278416
• SMILES: S(=O)(=O)(c1c(c(C(F)(F)F)ccc1)C)N
• Canonical SMILES: Cc1c(cccc1S(=O)(=O)N)C(F)(F)F
• InChI: InChI=1S/C8H8F3NO2S/c1-5-6(8(9,10)11)3-2-4-7(5)15(12,13)14/h2-4H,1H3,(H2,12,13,14)
• InChIKey: YLPZPOWHZGYMJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 2-methyl-3-(trifluoromethyl)benzenesulfonamide
• Synonyms: 2-methyl-3-(trifluoromethyl)benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD12026248
• PubChem SID: 164296643
• PubChem CID: 50998099

CALCULATED PROPERTIES

• Acid pKa: 10.275438
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.97054
• LogD (pH = 7.4): 1.9700342
• Log P: 1.9705465
• Molar Refractivity: 49.2308 cm^3
• Polarizability: 18.725918 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 2.118

Product Information

• Purity: 95%