2-(4-fluoro-3-methylbenzenesulfonamido)benzoic acid

• ChemBase ID: 228567
• Molecular Formular: C14H12FNO4S
• Molecular Mass: 309.3127832
• Monoisotopic Mass: 309.04710709
• SMILES: S(=O)(=O)(Nc1c(C(=O)O)cccc1)c1cc(c(cc1)F)C
• Canonical SMILES: OC(=O)c1ccccc1NS(=O)(=O)c1ccc(c(c1)C)F
• InChI: InChI=1S/C14H12FNO4S/c1-9-8-10(6-7-12(9)15)21(19,20)16-13-5-3-2-4-11(13)14(17)18/h2-8,16H,1H3,(H,17,18)
• InChIKey: AJKYFGLLAORHRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluoro-3-methylbenzenesulfonamido)benzoic acid
• IUPAC Traditional name: 2-(4-fluoro-3-methylbenzenesulfonamido)benzoic acid
• Synonyms: 2-(4-Fluoro-3-methyl-benzenesulfonylamino)-benzoic acid

Database IDs

• MDL Number: MFCD03147247
• PubChem SID: 164284477
• PubChem CID: 977270

CALCULATED PROPERTIES

• Acid pKa: 4.033675
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2969688
• LogD (pH = 7.4): -0.4235172
• Log P: 2.7746174
• Molar Refractivity: 75.404 cm^3
• Polarizability: 29.053036 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 68°C
• Hydrophobicity(logP): 3.976

Product Information

• Purity: 95%