3-(tert-butylsulfamoyl)-4-fluorobenzoic acid

• ChemBase ID: 255412
• Molecular Formular: C11H14FNO4S
• Molecular Mass: 275.2965632
• Monoisotopic Mass: 275.06275715
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1F)NC(C)(C)C
• Canonical SMILES: OC(=O)c1ccc(c(c1)S(=O)(=O)NC(C)(C)C)F
• InChI: InChI=1S/C11H14FNO4S/c1-11(2,3)13-18(16,17)9-6-7(10(14)15)4-5-8(9)12/h4-6,13H,1-3H3,(H,14,15)
• InChIKey: IVIQFJGPVKZBKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(tert-butylsulfamoyl)-4-fluorobenzoic acid
• IUPAC Traditional name: 3-(tert-butylsulfamoyl)-4-fluorobenzoic acid
• Synonyms: 3-[(tert-butylamino)sulfonyl]-4-fluorobenzoic acid

Database IDs

• MDL Number: MFCD08667686
• PubChem SID: 164311322
• PubChem CID: 9160477

CALCULATED PROPERTIES

• Acid pKa: 3.9156086
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.066330545
• LogD (pH = 7.4): -1.5665326
• Log P: 1.6571971
• Molar Refractivity: 64.3908 cm^3
• Polarizability: 25.13045 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 2.54

Product Information

• Purity: 95%