3-(diethylsulfamoyl)-4-fluorobenzoic acid

• ChemBase ID: 228550
• Molecular Formular: C11H14FNO4S
• Molecular Mass: 275.2965632
• Monoisotopic Mass: 275.06275715
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1F)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1cc(ccc1F)C(=O)O)CC
• InChI: InChI=1S/C11H14FNO4S/c1-3-13(4-2)18(16,17)10-7-8(11(14)15)5-6-9(10)12/h5-7H,3-4H2,1-2H3,(H,14,15)
• InChIKey: HXKCWWBXEMEMND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(diethylsulfamoyl)-4-fluorobenzoic acid
• IUPAC Traditional name: 3-(diethylsulfamoyl)-4-fluorobenzoic acid
• Synonyms: 3-Diethylsulfamoyl-4-fluoro-benzoic acid

Database IDs

• MDL Number: MFCD01197509
• PubChem SID: 164284460
• PubChem CID: 692480

CALCULATED PROPERTIES

• Acid pKa: 3.914869
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.05083712
• LogD (pH = 7.4): -1.6653163
• Log P: 1.5405295
• Molar Refractivity: 64.9791 cm^3
• Polarizability: 25.13032 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 2.49

Product Information

• Purity: 95%