(4-{[4-(phosphonooxy)phenyl]methyl}phenoxy)phosphonic acid

• ChemBase ID: 5124
• Molecular Formular: C13H14O8P2
• Molecular Mass: 360.192982
• Monoisotopic Mass: 360.01639067
• SMILES: C(c1ccc(cc1)OP(=O)(O)O)c1ccc(cc1)OP(=O)(O)O
• Canonical SMILES: OP(=O)(Oc1ccc(cc1)Cc1ccc(cc1)OP(=O)(O)O)O
• InChI: InChI=1S/C13H14O8P2/c14-22(15,16)20-12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)21-23(17,18)19/h1-8H,9H2,(H2,14,15,16)(H2,17,18,19)
• InChIKey: LGSCVLKUKMBYNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{[4-(phosphonooxy)phenyl]methyl}phenoxy)phosphonic acid
• IUPAC Traditional name: 4-{[4-(phosphonooxy)phenyl]methyl}phenoxyphosphonic acid
• Synonyms: 4-PHOSPHONOOXY-PHENYL-METHYL-[4-PHOSPHONOOXY]BENZEN

Database IDs

• PubChem SID: 160968554; 99443951
• PubChem CID: 1757

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4910427
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.610839
• LogD (pH = 7.4): -4.066004
• Log P: 2.150179
• Molar Refractivity: 81.5028 cm^3
• Polarizability: 31.650227 Å^3
• Polar Surface Area: 133.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.24
• LOG S: -3.24
• Solubility (Water): 2.07e-01 g/l

DETAILS

DrugBank - DB07480

Drug information: experimental