3-[(4-fluorophenyl)sulfamoyl]-4-methylbenzoic acid

• ChemBase ID: 228658
• Molecular Formular: C14H12FNO4S
• Molecular Mass: 309.3127832
• Monoisotopic Mass: 309.04710709
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1C)Nc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)NS(=O)(=O)c1cc(ccc1C)C(=O)O
• InChI: InChI=1S/C14H12FNO4S/c1-9-2-3-10(14(17)18)8-13(9)21(19,20)16-12-6-4-11(15)5-7-12/h2-8,16H,1H3,(H,17,18)
• InChIKey: MTXSWENEFRJQMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-fluorophenyl)sulfamoyl]-4-methylbenzoic acid
• IUPAC Traditional name: 3-[(4-fluorophenyl)sulfamoyl]-4-methylbenzoic acid
• Synonyms: 3-(4-Fluoro-phenylsulfamoyl)-4-methyl-benzoic acid

Database IDs

• MDL Number: MFCD03152725
• PubChem SID: 164284568
• PubChem CID: 2345461

CALCULATED PROPERTIES

• Acid pKa: 3.973844
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2390305
• LogD (pH = 7.4): -0.4729352
• Log P: 2.7746174
• Molar Refractivity: 75.404 cm^3
• Polarizability: 29.052244 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.502

Product Information

• Purity: 95%