4-chloro-N-methyl-3-(trifluoromethyl)benzene-1-sulfonamide

• ChemBase ID: 250953
• Molecular Formular: C8H7ClF3NO2S
• Molecular Mass: 273.6598896
• Monoisotopic Mass: 272.98381181
• SMILES: S(=O)(=O)(c1cc(C(F)(F)F)c(cc1)Cl)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C8H7ClF3NO2S/c1-13-16(14,15)5-2-3-7(9)6(4-5)8(10,11)12/h2-4,13H,1H3
• InChIKey: BBPCDXMGCAVBQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-methyl-3-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-chloro-N-methyl-3-(trifluoromethyl)benzenesulfonamide
• Synonyms: 4-chloro-N-methyl-3-(trifluoromethyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD05270096
• PubChem SID: 164306863
• PubChem CID: 4557473

CALCULATED PROPERTIES

• Acid pKa: 9.493124
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2848067
• LogD (pH = 7.4): 2.2817545
• Log P: 2.2848458
• Molar Refractivity: 53.8911 cm^3
• Polarizability: 20.809423 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C
• Hydrophobicity(logP): 2.952

Product Information

• Purity: 95%