1-[4-(propan-2-yl)benzenesulfonyl]piperidine-4-carboxylic acid

• ChemBase ID: 233691
• Molecular Formular: C15H21NO4S
• Molecular Mass: 311.39654
• Monoisotopic Mass: 311.11912916
• SMILES: S(=O)(=O)(N1CCC(C(=O)O)CC1)c1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)S(=O)(=O)N1CCC(CC1)C(=O)O)C
• InChI: InChI=1S/C15H21NO4S/c1-11(2)12-3-5-14(6-4-12)21(19,20)16-9-7-13(8-10-16)15(17)18/h3-6,11,13H,7-10H2,1-2H3,(H,17,18)
• InChIKey: MJDDNPKZZMWMRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(propan-2-yl)benzenesulfonyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(4-isopropylbenzenesulfonyl)piperidine-4-carboxylic acid
• Synonyms: 1-[(4-isopropylphenyl)sulfonyl]piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD04620388
• PubChem SID: 164289601
• PubChem CID: 2492397

CALCULATED PROPERTIES

• Acid pKa: 3.5733614
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.42370304
• LogD (pH = 7.4): -1.0074024
• Log P: 2.3447485
• Molar Refractivity: 80.582 cm^3
• Polarizability: 31.916779 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.44

Product Information

• Purity: 95%