(1-phosphonoethenyl)phosphonic acid trihydrate

• ChemBase ID: 76838
• Molecular Formular: C2H12O9P2
• Molecular Mass: 242.058802
• Monoisotopic Mass: 241.99565522
• SMILES: P(=O)(C(=C)P(=O)(O)O)(O)O.O.O.O
• Canonical SMILES: C=C(P(=O)(O)O)P(=O)(O)O.O.O.O
• InChI: InChI=1S/C2H6O6P2.3H2O/c1-2(9(3,4)5)10(6,7)8;;;/h1H2,(H2,3,4,5)(H2,6,7,8);3*1H2
• InChIKey: VGARFSDAFCEJPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-phosphonoethenyl)phosphonic acid trihydrate
• IUPAC Traditional name: 1-phosphonoethenylphosphonic acid trihydrate
• Synonyms: Ethene-1,1-diylbis(phosphonic acid) trihydrate; 1,1-Vinyldiphosphonic acid trihydrate

Database IDs

• MDL Number: MFCD09998355
• PubChem SID: 162041740
• PubChem CID: 44118639

CALCULATED PROPERTIES

• LogD (pH = 7.4): -6.323782
• Log P: -1.4380077
• Molar Refractivity: 31.1933 cm^3
• Polarizability: 13.160166 Å^3
• Polar Surface Area: 115.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 1.691866
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -5.6948285

PROPERTIES

Safety Information

• Storage Warning: Irritant