1-(propane-1-sulfonyl)piperidine-3-carboxylic acid

• ChemBase ID: 256951
• Molecular Formular: C9H17NO4S
• Molecular Mass: 235.30058
• Monoisotopic Mass: 235.08782903
• SMILES: S(=O)(=O)(N1CC(C(=O)O)CCC1)CCC
• Canonical SMILES: CCCS(=O)(=O)N1CCCC(C1)C(=O)O
• InChI: InChI=1S/C9H17NO4S/c1-2-6-15(13,14)10-5-3-4-8(7-10)9(11)12/h8H,2-7H2,1H3,(H,11,12)
• InChIKey: NCPDZJFHRBPXLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propane-1-sulfonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(propane-1-sulfonyl)piperidine-3-carboxylic acid
• Synonyms: 1-(propylsulfonyl)piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD03830448
• PubChem SID: 164312861
• PubChem CID: 4047206

CALCULATED PROPERTIES

• Acid pKa: 4.021451
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.316258
• LogD (pH = 7.4): -2.9739969
• Log P: 0.1726403
• Molar Refractivity: 55.4846 cm^3
• Polarizability: 22.523064 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 1.058

Product Information

• Purity: 95%