4-fluoro-N-(propan-2-yl)benzene-1-sulfonamide

• ChemBase ID: 258647
• Molecular Formular: C9H12FNO2S
• Molecular Mass: 217.2604832
• Monoisotopic Mass: 217.05727785
• SMILES: S(=O)(=O)(NC(C)C)c1ccc(cc1)F
• Canonical SMILES: CC(NS(=O)(=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C9H12FNO2S/c1-7(2)11-14(12,13)9-5-3-8(10)4-6-9/h3-7,11H,1-2H3
• InChIKey: VCQVCWMGKZCDLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-(propan-2-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-fluoro-N-isopropylbenzenesulfonamide
• Synonyms: 4-fluoro-N-(propan-2-yl)benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD01213084
• PubChem SID: 164314557
• PubChem CID: 799031

CALCULATED PROPERTIES

• Acid pKa: 9.751333
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.719016
• LogD (pH = 7.4): 1.7173284
• Log P: 1.7190375
• Molar Refractivity: 52.4964 cm^3
• Polarizability: 20.851587 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.204

Product Information

• Purity: 95%