5-(diethylsulfamoyl)-2-fluorobenzoic acid

• ChemBase ID: 236589
• Molecular Formular: C11H14FNO4S
• Molecular Mass: 275.2965632
• Monoisotopic Mass: 275.06275715
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)F)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)C(=O)O)F)CC
• InChI: InChI=1S/C11H14FNO4S/c1-3-13(4-2)18(16,17)8-5-6-10(12)9(7-8)11(14)15/h5-7H,3-4H2,1-2H3,(H,14,15)
• InChIKey: YJYUHOQWDKTBSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(diethylsulfamoyl)-2-fluorobenzoic acid
• IUPAC Traditional name: 5-(diethylsulfamoyl)-2-fluorobenzoic acid
• Synonyms: 5-[(diethylamino)sulfonyl]-2-fluorobenzoic acid

Database IDs

• MDL Number: MFCD02937018
• PubChem SID: 164292499
• PubChem CID: 773056

CALCULATED PROPERTIES

• Acid pKa: 2.960704
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.95772386
• LogD (pH = 7.4): -1.938545
• Log P: 1.5405295
• Molar Refractivity: 64.9791 cm^3
• Polarizability: 25.130516 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 2.13

Product Information

• Purity: 95%