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

• ChemBase ID: 228616
• Molecular Formular: C14H12FNO4S
• Molecular Mass: 309.3127832
• Monoisotopic Mass: 309.04710709
• SMILES: S(=O)(=O)(c1cc(c(cc1)C)F)Nc1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)NS(=O)(=O)c1ccc(c(c1)F)C
• InChI: InChI=1S/C14H12FNO4S/c1-9-5-6-12(8-13(9)15)21(19,20)16-11-4-2-3-10(7-11)14(17)18/h2-8,16H,1H3,(H,17,18)
• InChIKey: WVFRAPNZMVYAAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03152349
• PubChem SID: 164284526
• PubChem CID: 2344578

CALCULATED PROPERTIES

• Acid pKa: 3.9658399
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2306075
• LogD (pH = 7.4): -0.52239186
• Log P: 2.7746174
• Molar Refractivity: 75.404 cm^3
• Polarizability: 29.0521 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.346

Product Information

• Purity: 95%