(3-phosphonooxyphenyl) phosphate

C6H6O8P2-2 — CID 20547233

IUPAC(3-phosphonooxyphenyl) phosphate
SMILESO=P([O-])([O-])Oc1cccc(OP(=O)(O)O)c1
InChIInChI=1S/C6H8O8P2/c7-15(8,9)13-5-2-1-3-6(4-5)14-16(10,11)12/h1-4H,(H2,7,8,9)(H2,10,11,12)/p-2
InChIKeyGBZVNKQWXLVYNG-UHFFFAOYSA-L
MW268.05 g/mol
LogP-0.63
Rot. Bonds4

About (3-phosphonooxyphenyl) phosphate

(3-phosphonooxyphenyl) phosphate (PubChem CID 20547233) has the molecular formula C6H6O8P2-2 and a molecular weight of 268.05 g/mol. Its IUPAC name is (3-phosphonooxyphenyl) phosphate.

Molecular Properties

Compound Name(3-phosphonooxyphenyl) phosphate
PubChem CID20547233
Molecular FormulaC6H6O8P2-2
Molecular Weight268.05 g/mol
Exact Mass267.95
IUPAC Name(3-phosphonooxyphenyl) phosphate
SMILESO=P([O-])([O-])Oc1cccc(OP(=O)(O)O)c1
InChIInChI=1S/C6H8O8P2/c7-15(8,9)13-5-2-1-3-6(4-5)14-16(10,11)12/h1-4H,(H2,7,8,9)(H2,10,11,12)/p-2
InChIKeyGBZVNKQWXLVYNG-UHFFFAOYSA-L
XLogP-0.63
TPSA139.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.05
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

disodium;phenyl phosphate
CID 2724225
tetrasodium phenyl phosphate
CID 172856118
[3-(4-methylphenoxy)phenyl] dihydrogen phosphate
CID 19105360
[3-[(1E,4E)-3-oxo-5-(3-phosphonooxyphenyl)penta-1,4-dienyl]phenyl] dihydrogen phosphate
CID 56838042
(3-phosphonooxyphenyl) propanoate
CID 174701500
(3-acetylphenyl) dihydrogen phosphate
CID 57284655
CID 131875092
CID 131875092
(3-propylphenyl) dihydrogen phosphate
CID 139845836
sodium naphthalen-2-yl hydrogen phosphate
CID 23700943
cesium phenyl hydrogen phosphate
CID 175568082
(5-hydroxynaphthalen-2-yl) dihydrogen phosphate
CID 146268458
phenyl dihydrogen phosphate;2-phosphonoethylphosphonic acid
CID 158952926

Frequently Asked Questions

What is the IUPAC name of (3-phosphonooxyphenyl) phosphate?
The IUPAC name of (3-phosphonooxyphenyl) phosphate (CID 20547233) is (3-phosphonooxyphenyl) phosphate.
What is the SMILES notation for (3-phosphonooxyphenyl) phosphate?
The canonical SMILES for (3-phosphonooxyphenyl) phosphate is O=P([O-])([O-])Oc1cccc(OP(=O)(O)O)c1.
What is the InChIKey of (3-phosphonooxyphenyl) phosphate?
The InChIKey is GBZVNKQWXLVYNG-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H8O8P2/c7-15(8,9)13-5-2-1-3-6(4-5)14-16(10,11)12/h1-4H,(H2,7,8,9)(H2,10,11,12)/p-2.
What are the key properties of (3-phosphonooxyphenyl) phosphate?
(3-phosphonooxyphenyl) phosphate has a molecular weight of 268.05 g/mol, XLogP of -0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phosphonooxyphenyl) phosphate is sourced from PubChem (CID 20547233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).