2-[4-(piperidine-1-sulfonyl)phenyl]acetic acid

• ChemBase ID: 231091
• Molecular Formular: C13H17NO4S
• Molecular Mass: 283.34338
• Monoisotopic Mass: 283.08782903
• SMILES: S(=O)(=O)(N1CCCCC1)c1ccc(CC(=O)O)cc1
• Canonical SMILES: OC(=O)Cc1ccc(cc1)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C13H17NO4S/c15-13(16)10-11-4-6-12(7-5-11)19(17,18)14-8-2-1-3-9-14/h4-7H,1-3,8-10H2,(H,15,16)
• InChIKey: NNUIKHKGHUBPMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(piperidine-1-sulfonyl)phenyl]acetic acid
• IUPAC Traditional name: [4-(piperidine-1-sulfonyl)phenyl]acetic acid
• Synonyms: [4-(Piperidine-1-sulfonyl)-phenyl]-acetic acid

Database IDs

• MDL Number: MFCD03956517
• PubChem SID: 164287001
• PubChem CID: 2389227

CALCULATED PROPERTIES

• Acid pKa: 3.323636
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.64565855
• LogD (pH = 7.4): -1.9062433
• Log P: 1.5147431
• Molar Refractivity: 71.4589 cm^3
• Polarizability: 28.325182 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.802

Product Information

• Purity: 95%