piperidine-3-sulfonic acid

• ChemBase ID: 247283
• Molecular Formular: C5H11NO3S
• Molecular Mass: 165.21074
• Monoisotopic Mass: 165.04596422
• SMILES: S(=O)(=O)(C1CNCCC1)O
• Canonical SMILES: OS(=O)(=O)C1CCCNC1
• InChI: InChI=1S/C5H11NO3S/c7-10(8,9)5-2-1-3-6-4-5/h5-6H,1-4H2,(H,7,8,9)
• InChIKey: JHRHBIGQXOSCLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: piperidine-3-sulfonic acid
• IUPAC Traditional name: piperidine-3-sulfonic acid
• Synonyms: piperidine-3-sulfonic acid; 3-Piperidinesulfonic acid

Database IDs

• CAS Number: 51036-12-5
• MDL Number: MFCD13179328
• PubChem SID: 164303193
• PubChem CID: 429325

CALCULATED PROPERTIES

• Acid pKa: -1.4707786
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7733065
• LogD (pH = 7.4): -1.7773724
• Log P: -1.7732574
• Molar Refractivity: 36.7147 cm^3
• Polarizability: 15.457749 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 304 - 306°C
• Hydrophobicity(logP): -3.916

Product Information

• Purity: 95%; 98%