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

• ChemBase ID: 14568
• Molecular Formular: C12H14FNO4S
• Molecular Mass: 287.3072632
• Monoisotopic Mass: 287.06275715
• SMILES: N1(C(CCCC1)C(=O)O)S(=O)(=O)c1ccc(cc1)F
• Canonical SMILES: OC(=O)C1CCCCN1S(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C12H14FNO4S/c13-9-4-6-10(7-5-9)19(17,18)14-8-2-1-3-11(14)12(15)16/h4-7,11H,1-3,8H2,(H,15,16)
• InChIKey: OEWGZEWXAWCRCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorobenzenesulfonyl)piperidine-2-carboxylic acid
• IUPAC Traditional name: 1-(4-fluorobenzenesulfonyl)piperidine-2-carboxylic acid
• Synonyms: 1-(4-Fluoro-benzenesulfonyl)-piperidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD02656007
• PubChem SID: 160977875
• PubChem CID: 3149457

CALCULATED PROPERTIES

• Acid pKa: 3.045553
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.71124953
• LogD (pH = 7.4): -1.7592921
• Log P: 1.7096363
• Molar Refractivity: 66.1976 cm^3
• Polarizability: 26.271343 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false