1-(3,4-difluorobenzenesulfonyl)-4-phenylpiperidine-4-carboxylic acid

• ChemBase ID: 241238
• Molecular Formular: C18H17F2NO4S
• Molecular Mass: 381.3936864
• Monoisotopic Mass: 381.08463547
• SMILES: S(=O)(=O)(N1CCC(C(=O)O)(CC1)c1ccccc1)c1cc(c(cc1)F)F
• Canonical SMILES: OC(=O)C1(CCN(CC1)S(=O)(=O)c1ccc(c(c1)F)F)c1ccccc1
• InChI: InChI=1S/C18H17F2NO4S/c19-15-7-6-14(12-16(15)20)26(24,25)21-10-8-18(9-11-21,17(22)23)13-4-2-1-3-5-13/h1-7,12H,8-11H2,(H,22,23)
• InChIKey: KMCJCHZAMGFUNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-difluorobenzenesulfonyl)-4-phenylpiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(3,4-difluorobenzenesulfonyl)-4-phenylpiperidine-4-carboxylic acid
• Synonyms: 1-[(3,4-difluorophenyl)sulfonyl]-4-phenylpiperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD06364929
• PubChem SID: 164297148
• PubChem CID: 2564278

CALCULATED PROPERTIES

• Acid pKa: 3.4843688
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0682642
• LogD (pH = 7.4): -0.30503342
• Log P: 3.0749614
• Molar Refractivity: 91.42 cm^3
• Polarizability: 35.507027 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.827

Product Information

• Purity: 95%