1-(benzenesulfonyl)-4-phenylpiperidine-4-carboxylic acid

• ChemBase ID: 240734
• Molecular Formular: C18H19NO4S
• Molecular Mass: 345.41276
• Monoisotopic Mass: 345.10347909
• SMILES: S(=O)(=O)(N1CCC(C(=O)O)(CC1)c1ccccc1)c1ccccc1
• Canonical SMILES: OC(=O)C1(CCN(CC1)S(=O)(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C18H19NO4S/c20-17(21)18(15-7-3-1-4-8-15)11-13-19(14-12-18)24(22,23)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,20,21)
• InChIKey: BPUOHSNLBQSJJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-4-phenylpiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(benzenesulfonyl)-4-phenylpiperidine-4-carboxylic acid
• Synonyms: 4-phenyl-1-(phenylsulfonyl)piperidine-4-carboxylic acid

Database IDs

• CAS Number: 101730-55-6
• MDL Number: MFCD06363744
• PubChem SID: 164296644
• PubChem CID: 2555963

CALCULATED PROPERTIES

• Acid pKa: 3.6869674
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9781607
• LogD (pH = 7.4): -0.52111936
• Log P: 2.7895577
• Molar Refractivity: 90.9872 cm^3
• Polarizability: 36.036613 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.611

Product Information

• Purity: 95%