4-fluoro-3-(piperidine-1-sulfonyl)benzoic acid

• ChemBase ID: 228542
• Molecular Formular: C12H14FNO4S
• Molecular Mass: 287.3072632
• Monoisotopic Mass: 287.06275715
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1F)N1CCCCC1
• Canonical SMILES: OC(=O)c1ccc(c(c1)S(=O)(=O)N1CCCCC1)F
• InChI: InChI=1S/C12H14FNO4S/c13-10-5-4-9(12(15)16)8-11(10)19(17,18)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H,15,16)
• InChIKey: MOVTXEIZLBYCGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-(piperidine-1-sulfonyl)benzoic acid
• IUPAC Traditional name: 4-fluoro-3-(piperidine-1-sulfonyl)benzoic acid
• Synonyms: 4-Fluoro-3-(piperidine-1-sulfonyl)-benzoic acid

Database IDs

• MDL Number: MFCD01197508
• PubChem SID: 164284452
• PubChem CID: 683252

CALCULATED PROPERTIES

• Acid pKa: 3.914859
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.08590338
• LogD (pH = 7.4): -1.5285714
• Log P: 1.6772797
• Molar Refractivity: 67.6239 cm^3
• Polarizability: 26.245543 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): 2.625

Product Information

• Purity: 95%