3-[2-(dimethylsulfamoyl)phenyl]-5-fluorobenzoic acid

• ChemBase ID: 290975
• Molecular Formular: C15H14FNO4S
• Molecular Mass: 323.3393632
• Monoisotopic Mass: 323.06275715
• SMILES: O=C(c1cc(c2ccccc2S(=O)(=O)N(C)C)cc(F)c1)O
• Canonical SMILES: Fc1cc(cc(c1)C(=O)O)c1ccccc1S(=O)(=O)N(C)C
• InChI: InChI=1S/C15H14FNO4S/c1-17(2)22(20,21)14-6-4-3-5-13(14)10-7-11(15(18)19)9-12(16)8-10/h3-9H,1-2H3,(H,18,19)
• InChIKey: LWEJEDLHFHRGPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(dimethylsulfamoyl)phenyl]-5-fluorobenzoic acid
• IUPAC Traditional name: 3-[2-(dimethylsulfamoyl)phenyl]-5-fluorobenzoic acid
• Synonyms: 2'-(N,N-Dimethylsulfamoyl)-5-fluoro-[1,1'-biphenyl]-3-carboxylic acid

Database IDs

• CAS Number: 1261996-26-2
• PubChem SID: 180676506
• PubChem CID: 53228755

CALCULATED PROPERTIES

• Acid pKa: 3.6713612
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.64766735
• LogD (pH = 7.4): -0.8426464
• Log P: 2.474139
• Molar Refractivity: 80.6181 cm^3
• Polarizability: 32.250103 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%