16-phosphonohexadecanoic acid

• ChemBase ID: 141093
• Molecular Formular: C16H33O5P
• Molecular Mass: 336.403981
• Monoisotopic Mass: 336.20656079
• SMILES: C(CCCCCCCC(=O)O)CCCCCCCP(=O)(O)O
• Canonical SMILES: OC(=O)CCCCCCCCCCCCCCCP(=O)(O)O
• InChI: InChI=1S/C16H33O5P/c17-16(18)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-22(19,20)21/h1-15H2,(H,17,18)(H2,19,20,21)
• InChIKey: JVXYHUCXFLBBGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16-phosphonohexadecanoic acid
• IUPAC Traditional name: 16-phosphonohexadecanoic acid
• Synonyms: 16-Phosphonohexadecanoic acid; 16-膦酰基十六烷酸

Database IDs

• CAS Number: 443361-18-0
• MDL Number: MFCD09836229
• PubChem SID: 162235328
• PubChem CID: 53422654

CALCULATED PROPERTIES

• Acid pKa: 1.8102486
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.9090523
• LogD (pH = 7.4): -0.9230809
• Log P: 3.8539314
• Molar Refractivity: 88.0528 cm^3
• Polarizability: 34.925365 Å^3
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129-133 °C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C16H33O5P

DETAILS

Sigma Aldrich - 685801

Application
Material for self assembled monolayers.1
Packaging
1 g in glass bottle