3-[4-(piperidine-1-sulfonyl)phenyl]propanoic acid

• ChemBase ID: 251062
• Molecular Formular: C14H19NO4S
• Molecular Mass: 297.36996
• Monoisotopic Mass: 297.10347909
• SMILES: S(=O)(=O)(N1CCCCC1)c1ccc(cc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1ccc(cc1)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C14H19NO4S/c16-14(17)9-6-12-4-7-13(8-5-12)20(18,19)15-10-2-1-3-11-15/h4-5,7-8H,1-3,6,9-11H2,(H,16,17)
• InChIKey: GXSQIIWCZQSTIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(piperidine-1-sulfonyl)phenyl]propanoic acid
• IUPAC Traditional name: 3-[4-(piperidine-1-sulfonyl)phenyl]propanoic acid
• Synonyms: 3-[4-(piperidin-1-ylsulfonyl)phenyl]propanoic acid

Database IDs

• MDL Number: MFCD02708102
• PubChem SID: 164306972
• PubChem CID: 3681498

CALCULATED PROPERTIES

• Acid pKa: 3.2778914
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.24450313
• LogD (pH = 7.4): -1.4713783
• Log P: 1.9593118
• Molar Refractivity: 76.0599 cm^3
• Polarizability: 30.157488 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.291

Product Information

• Purity: 95%