(6-phosphonohexyl)phosphonic acid

• ChemBase ID: 74994
• Molecular Formular: C6H16O6P2
• Molecular Mass: 246.135162
• Monoisotopic Mass: 246.04221149
• SMILES: P(=O)(CCCCCCP(=O)(O)O)(O)O
• Canonical SMILES: OP(=O)(CCCCCCP(=O)(O)O)O
• InChI: InChI=1S/C6H16O6P2/c7-13(8,9)5-3-1-2-4-6-14(10,11)12/h1-6H2,(H2,7,8,9)(H2,10,11,12)
• InChIKey: WDYVUKGVKRZQNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-phosphonohexyl)phosphonic acid
• IUPAC Traditional name: 6-phosphonohexylphosphonic acid
• Synonyms: 1,6-Hexanebisphosphonic acid

Database IDs

• MDL Number: MFCD01630742
• PubChem SID: 162039912
• PubChem CID: 2773795

CALCULATED PROPERTIES

• Acid pKa: 1.5095321
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -5.7239075
• LogD (pH = 7.4): -5.861201
• Log P: -1.1458797
• Molar Refractivity: 51.3466 cm^3
• Polarizability: 20.512997 Å^3
• Polar Surface Area: 115.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true