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

• ChemBase ID: 247910
• Molecular Formular: C7H5ClF3NO2S
• Molecular Mass: 259.6333096
• Monoisotopic Mass: 258.96816175
• SMILES: S(=O)(=O)(c1cc(C(F)(F)F)c(cc1)Cl)N
• Canonical SMILES: Clc1ccc(cc1C(F)(F)F)S(=O)(=O)N
• InChI: InChI=1S/C7H5ClF3NO2S/c8-6-2-1-4(15(12,13)14)3-5(6)7(9,10)11/h1-3H,(H2,12,13,14)
• InChIKey: ILYYQBMUPMMTHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06408809
• PubChem SID: 164303820
• PubChem CID: 8317944

CALCULATED PROPERTIES

• Acid pKa: 9.534874
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0611343
• LogD (pH = 7.4): 2.0583608
• Log P: 2.0611699
• Molar Refractivity: 48.9944 cm^3
• Polarizability: 19.034634 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.218

Product Information

• Purity: 95%