1-(2-fluorobenzenesulfonyl)piperidine-4-carboxylic acid

• ChemBase ID: 232653
• Molecular Formular: C12H14FNO4S
• Molecular Mass: 287.3072632
• Monoisotopic Mass: 287.06275715
• SMILES: S(=O)(=O)(c1c(F)cccc1)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)S(=O)(=O)c1ccccc1F
• InChI: InChI=1S/C12H14FNO4S/c13-10-3-1-2-4-11(10)19(17,18)14-7-5-9(6-8-14)12(15)16/h1-4,9H,5-8H2,(H,15,16)
• InChIKey: KVTMJSLAIYWPFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorobenzenesulfonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2-fluorobenzenesulfonyl)piperidine-4-carboxylic acid
• Synonyms: 1-[(2-fluorophenyl)sulfonyl]piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD04619479
• PubChem SID: 164288563
• PubChem CID: 2487309

CALCULATED PROPERTIES

• Acid pKa: 3.4565256
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7909876
• LogD (pH = 7.4): -2.145478
• Log P: 1.2424413
• Molar Refractivity: 66.6076 cm^3
• Polarizability: 26.273226 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 1.156

Product Information

• Purity: 95%