4-fluoro-3-(morpholine-4-sulfonyl)benzoic acid

• ChemBase ID: 228518
• Molecular Formular: C11H12FNO5S
• Molecular Mass: 289.2800832
• Monoisotopic Mass: 289.04202171
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1F)N1CCOCC1
• Canonical SMILES: OC(=O)c1ccc(c(c1)S(=O)(=O)N1CCOCC1)F
• InChI: InChI=1S/C11H12FNO5S/c12-9-2-1-8(11(14)15)7-10(9)19(16,17)13-3-5-18-6-4-13/h1-2,7H,3-6H2,(H,14,15)
• InChIKey: PBBCMQAOJDGANI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-(morpholine-4-sulfonyl)benzoic acid
• IUPAC Traditional name: 4-fluoro-3-(morpholine-4-sulfonyl)benzoic acid
• Synonyms: 4-Fluoro-3-(morpholine-4-sulfonyl)-benzoic acid

Database IDs

• MDL Number: MFCD01197507
• PubChem SID: 164284428
• PubChem CID: 692716

CALCULATED PROPERTIES

• Acid pKa: 3.9147744
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9830447
• LogD (pH = 7.4): -2.5974824
• Log P: 0.6084131
• Molar Refractivity: 64.5564 cm^3
• Polarizability: 25.198715 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 1.378

Product Information

• Purity: 95%