2-[1-(3-fluorobenzenesulfonyl)piperidin-4-yl]acetic acid

• ChemBase ID: 38224
• Molecular Formular: C13H16FNO4S
• Molecular Mass: 301.3338432
• Monoisotopic Mass: 301.07840722
• SMILES: S(=O)(=O)(N1CCC(CC(=O)O)CC1)c1cc(F)ccc1
• Canonical SMILES: OC(=O)CC1CCN(CC1)S(=O)(=O)c1cccc(c1)F
• InChI: InChI=1S/C13H16FNO4S/c14-11-2-1-3-12(9-11)20(18,19)15-6-4-10(5-7-15)8-13(16)17/h1-3,9-10H,4-8H2,(H,16,17)
• InChIKey: GDQVXICQDIDELI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(3-fluorobenzenesulfonyl)piperidin-4-yl]acetic acid
• IUPAC Traditional name: [1-(3-fluorobenzenesulfonyl)piperidin-4-yl]acetic acid
• Synonyms: [1-(3-Fluoro-benzenesulfonyl)-piperidin-4-yl]-acetic acid

Database IDs

• MDL Number: MFCD12028496
• PubChem SID: 161001531
• PubChem CID: 46737098

CALCULATED PROPERTIES

• Acid pKa: 3.4110308
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6459793
• LogD (pH = 7.4): -1.9690583
• Log P: 1.4310428
• Molar Refractivity: 71.1827 cm^3
• Polarizability: 28.090015 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false