3-(5-fluoro-2-methylbenzenesulfonamido)benzoic acid

• ChemBase ID: 228568
• Molecular Formular: C14H12FNO4S
• Molecular Mass: 309.3127832
• Monoisotopic Mass: 309.04710709
• SMILES: S(=O)(=O)(c1cc(ccc1C)F)Nc1cc(C(=O)O)ccc1
• Canonical SMILES: Fc1ccc(c(c1)S(=O)(=O)Nc1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C14H12FNO4S/c1-9-5-6-11(15)8-13(9)21(19,20)16-12-4-2-3-10(7-12)14(17)18/h2-8,16H,1H3,(H,17,18)
• InChIKey: RAWKLUXIRPAWQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-fluoro-2-methylbenzenesulfonamido)benzoic acid
• IUPAC Traditional name: 3-(5-fluoro-2-methylbenzenesulfonamido)benzoic acid
• Synonyms: 3-(5-Fluoro-2-methyl-benzenesulfonylamino)-benzoic acid

Database IDs

• MDL Number: MFCD02712023
• PubChem SID: 164284478
• PubChem CID: 3813112

CALCULATED PROPERTIES

• Acid pKa: 3.9658108
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2300756
• LogD (pH = 7.4): -0.55024797
• Log P: 2.7746174
• Molar Refractivity: 75.404 cm^3
• Polarizability: 29.051952 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): 3.346

Product Information

• Purity: 95%