4-fluoro-3-[(propan-2-yl)sulfamoyl]benzoic acid

• ChemBase ID: 255995
• Molecular Formular: C10H12FNO4S
• Molecular Mass: 261.2699832
• Monoisotopic Mass: 261.04710709
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1F)NC(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1cc(ccc1F)C(=O)O)C
• InChI: InChI=1S/C10H12FNO4S/c1-6(2)12-17(15,16)9-5-7(10(13)14)3-4-8(9)11/h3-6,12H,1-2H3,(H,13,14)
• InChIKey: YKZKJQOLNWFKGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-[(propan-2-yl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 4-fluoro-3-(isopropylsulfamoyl)benzoic acid
• Synonyms: 4-fluoro-3-[(isopropylamino)sulfonyl]benzoic acid

Database IDs

• MDL Number: MFCD05988746
• PubChem SID: 164311905
• PubChem CID: 977984

CALCULATED PROPERTIES

• Acid pKa: 3.9157078
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.21414605
• LogD (pH = 7.4): -1.8466793
• Log P: 1.3766205
• Molar Refractivity: 59.7526 cm^3
• Polarizability: 23.316784 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 2.141

Product Information

• Purity: 95%