phenyl dihydrogen phosphate;2-phosphonoethylphosphonic acid

C8H15O10P3 — CID 158952926

IUPACphenyl dihydrogen phosphate;2-phosphonoethylphosphonic acid
SMILESO=P(O)(O)CCP(=O)(O)O.O=P(O)(O)Oc1ccccc1
InChIInChI=1S/C6H7O4P.C2H8O6P2/c7-11(8,9)10-6-4-2-1-3-5-6;3-9(4,5)1-2-10(6,7)8/h1-5H,(H2,7,8,9);1-2H2,(H2,3,4,5)(H2,6,7,8)
InChIKeyJLQRRGMPEQGFFP-UHFFFAOYSA-N
MW364.12 g/mol
LogP0.50
Rot. Bonds5

About phenyl dihydrogen phosphate;2-phosphonoethylphosphonic acid

phenyl dihydrogen phosphate;2-phosphonoethylphosphonic acid (PubChem CID 158952926) has the molecular formula C8H15O10P3 and a molecular weight of 364.12 g/mol. Its IUPAC name is phenyl dihydrogen phosphate;2-phosphonoethylphosphonic acid.

Molecular Properties

Compound Namephenyl dihydrogen phosphate;2-phosphonoethylphosphonic acid
PubChem CID158952926
Molecular FormulaC8H15O10P3
Molecular Weight364.12 g/mol
Exact Mass363.99
IUPAC Namephenyl dihydrogen phosphate;2-phosphonoethylphosphonic acid
SMILESO=P(O)(O)CCP(=O)(O)O.O=P(O)(O)Oc1ccccc1
InChIInChI=1S/C6H7O4P.C2H8O6P2/c7-11(8,9)10-6-4-2-1-3-5-6;3-9(4,5)1-2-10(6,7)8/h1-5H,(H2,7,8,9);1-2H2,(H2,3,4,5)(H2,6,7,8)
InChIKeyJLQRRGMPEQGFFP-UHFFFAOYSA-N
XLogP0.50
TPSA181.82 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.12
LogP ≤ 50.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

CID 131875092
CID 131875092
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Frequently Asked Questions

What is the IUPAC name of phenyl dihydrogen phosphate;2-phosphonoethylphosphonic acid?
The IUPAC name of phenyl dihydrogen phosphate;2-phosphonoethylphosphonic acid (CID 158952926) is phenyl dihydrogen phosphate;2-phosphonoethylphosphonic acid.
What is the SMILES notation for phenyl dihydrogen phosphate;2-phosphonoethylphosphonic acid?
The canonical SMILES for phenyl dihydrogen phosphate;2-phosphonoethylphosphonic acid is O=P(O)(O)CCP(=O)(O)O.O=P(O)(O)Oc1ccccc1.
What is the InChIKey of phenyl dihydrogen phosphate;2-phosphonoethylphosphonic acid?
The InChIKey is JLQRRGMPEQGFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7O4P.C2H8O6P2/c7-11(8,9)10-6-4-2-1-3-5-6;3-9(4,5)1-2-10(6,7)8/h1-5H,(H2,7,8,9);1-2H2,(H2,3,4,5)(H2,6,7,8).
What are the key properties of phenyl dihydrogen phosphate;2-phosphonoethylphosphonic acid?
phenyl dihydrogen phosphate;2-phosphonoethylphosphonic acid has a molecular weight of 364.12 g/mol, XLogP of 0.50, 5 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl dihydrogen phosphate;2-phosphonoethylphosphonic acid is sourced from PubChem (CID 158952926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).