2-fluoro-N-(2-methoxyphenyl)benzene-1-sulfonamide

• ChemBase ID: 250966
• Molecular Formular: C13H12FNO3S
• Molecular Mass: 281.3026832
• Monoisotopic Mass: 281.05219247
• SMILES: S(=O)(=O)(c1c(F)cccc1)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NS(=O)(=O)c1ccccc1F
• InChI: InChI=1S/C13H12FNO3S/c1-18-12-8-4-3-7-11(12)15-19(16,17)13-9-5-2-6-10(13)14/h2-9,15H,1H3
• InChIKey: HJMWYZCMYYWIDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-(2-methoxyphenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 2-fluoro-N-(2-methoxyphenyl)benzenesulfonamide
• Synonyms: 2-fluoro-N-(2-methoxyphenyl)benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD03722694
• PubChem SID: 164306876
• PubChem CID: 890996

CALCULATED PROPERTIES

• Acid pKa: 6.1809916
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3739152
• LogD (pH = 7.4): 1.6621039
• Log P: 2.4459417
• Molar Refractivity: 69.5698 cm^3
• Polarizability: 27.419258 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.986

Product Information

• Purity: 95%