1-(2,5-difluorobenzenesulfonyl)piperidine-4-carboxylic acid

• ChemBase ID: 249627
• Molecular Formular: C12H13F2NO4S
• Molecular Mass: 305.2977264
• Monoisotopic Mass: 305.05333534
• SMILES: S(=O)(=O)(c1cc(ccc1F)F)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)S(=O)(=O)c1cc(F)ccc1F
• InChI: InChI=1S/C12H13F2NO4S/c13-9-1-2-10(14)11(7-9)20(18,19)15-5-3-8(4-6-15)12(16)17/h1-2,7-8H,3-6H2,(H,16,17)
• InChIKey: MPMKKDOZHAINKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-difluorobenzenesulfonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2,5-difluorobenzenesulfonyl)piperidine-4-carboxylic acid
• Synonyms: 1-[(2,5-difluorophenyl)sulfonyl]piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD07313708
• PubChem SID: 164305537
• PubChem CID: 4962543

CALCULATED PROPERTIES

• Acid pKa: 3.3200119
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.77870417
• LogD (pH = 7.4): -2.0366416
• Log P: 1.3851433
• Molar Refractivity: 66.824 cm^3
• Polarizability: 26.094624 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 1.299

Product Information

• Purity: 95%