2-fluoro-5-[methyl(propan-2-yl)sulfamoyl]benzoic acid

• ChemBase ID: 255273
• Molecular Formular: C11H14FNO4S
• Molecular Mass: 275.2965632
• Monoisotopic Mass: 275.06275715
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)F)N(C(C)C)C
• Canonical SMILES: CC(N(S(=O)(=O)c1ccc(c(c1)C(=O)O)F)C)C
• InChI: InChI=1S/C11H14FNO4S/c1-7(2)13(3)18(16,17)8-4-5-10(12)9(6-8)11(14)15/h4-7H,1-3H3,(H,14,15)
• InChIKey: QMNPHSRUPNIRLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-5-[methyl(propan-2-yl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 2-fluoro-5-[isopropyl(methyl)sulfamoyl]benzoic acid
• Synonyms: 2-fluoro-5-{[isopropyl(methyl)amino]sulfonyl}benzoic acid

Database IDs

• MDL Number: MFCD09041208
• PubChem SID: 164311183
• PubChem CID: 16767810

CALCULATED PROPERTIES

• Acid pKa: 2.9607038
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8979569
• LogD (pH = 7.4): -1.878778
• Log P: 1.6002965
• Molar Refractivity: 64.6493 cm^3
• Polarizability: 25.130516 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 1.885

Product Information

• Purity: 95%