(5-phosphonopentyl)phosphonic acid

• ChemBase ID: 75001
• Molecular Formular: C5H14O6P2
• Molecular Mass: 232.108582
• Monoisotopic Mass: 232.02656143
• SMILES: P(=O)(O)(O)CCCCCP(=O)(O)O
• Canonical SMILES: OP(=O)(CCCCCP(=O)(O)O)O
• InChI: InChI=1S/C5H14O6P2/c6-12(7,8)4-2-1-3-5-13(9,10)11/h1-5H2,(H2,6,7,8)(H2,9,10,11)
• InChIKey: QRKINCQKOGXVEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-phosphonopentyl)phosphonic acid
• IUPAC Traditional name: 5-phosphonopentylphosphonic acid
• Synonyms: Pentane-1,5-diphosphonic acid

Database IDs

• CAS Number: 4672-25-7
• MDL Number: MFCD00800268
• PubChem SID: 162039919
• PubChem CID: 2773804

CALCULATED PROPERTIES

• Acid pKa: 1.509532
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -6.1441464
• LogD (pH = 7.4): -6.2814403
• Log P: -1.566119
• Molar Refractivity: 46.7456 cm^3
• Polarizability: 18.725063 Å^3
• Polar Surface Area: 115.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive