3-(dimethylsulfamoyl)-4-fluorobenzoic acid

• ChemBase ID: 260107
• Molecular Formular: C9H10FNO4S
• Molecular Mass: 247.2434032
• Monoisotopic Mass: 247.03145703
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1F)N(C)C
• Canonical SMILES: Fc1ccc(cc1S(=O)(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C9H10FNO4S/c1-11(2)16(14,15)8-5-6(9(12)13)3-4-7(8)10/h3-5H,1-2H3,(H,12,13)
• InChIKey: SFRDRLYPUDGRAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylsulfamoyl)-4-fluorobenzoic acid
• IUPAC Traditional name: 3-(dimethylsulfamoyl)-4-fluorobenzoic acid
• Synonyms: 3-(dimethylsulfamoyl)-4-fluorobenzoic acid

Database IDs

• MDL Number: MFCD09040991
• PubChem SID: 164316017
• PubChem CID: 11118373

CALCULATED PROPERTIES

• Acid pKa: 3.9150667
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7642628
• LogD (pH = 7.4): -2.3788285
• Log P: 0.82691354
• Molar Refractivity: 55.4819 cm^3
• Polarizability: 21.507156 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 1.407

Product Information

• Purity: 95%