3-(azetidine-1-sulfonyl)-4-fluorobenzoic acid

• ChemBase ID: 255184
• Molecular Formular: C10H10FNO4S
• Molecular Mass: 259.2541032
• Monoisotopic Mass: 259.03145703
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1F)N1CCC1
• Canonical SMILES: OC(=O)c1ccc(c(c1)S(=O)(=O)N1CCC1)F
• InChI: InChI=1S/C10H10FNO4S/c11-8-3-2-7(10(13)14)6-9(8)17(15,16)12-4-1-5-12/h2-3,6H,1,4-5H2,(H,13,14)
• InChIKey: HFNUPRVSIAWKLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azetidine-1-sulfonyl)-4-fluorobenzoic acid
• IUPAC Traditional name: 3-(azetidine-1-sulfonyl)-4-fluorobenzoic acid
• Synonyms: 3-(azetidin-1-ylsulfonyl)-4-fluorobenzoic acid

Database IDs

• MDL Number: MFCD09040968
• PubChem SID: 164311094
• PubChem CID: 16767624

CALCULATED PROPERTIES

• Log P: 0.71534836
• Molar Refractivity: 58.3783 cm^3
• Polarizability: 22.620764 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.9148579
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.87602913
• LogD (pH = 7.4): -2.4905033

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 1.482

Product Information

• Purity: 95%