[4-(phosphonooxymethyl)phenyl]methyl dihydrogen phosphate

C8H12O8P2 — CID 118583982

IUPAC[4-(phosphonooxymethyl)phenyl]methyl dihydrogen phosphate
SMILESO=P(O)(O)OCc1ccc(COP(=O)(O)O)cc1
InChIInChI=1S/C8H12O8P2/c9-17(10,11)15-5-7-1-2-8(4-3-7)6-16-18(12,13)14/h1-4H,5-6H2,(H2,9,10,11)(H2,12,13,14)
InChIKeyNUDOCJJGZSFAPD-UHFFFAOYSA-N
MW298.12 g/mol
LogP0.91
Rot. Bonds6

About [4-(phosphonooxymethyl)phenyl]methyl dihydrogen phosphate

[4-(phosphonooxymethyl)phenyl]methyl dihydrogen phosphate (PubChem CID 118583982) has the molecular formula C8H12O8P2 and a molecular weight of 298.12 g/mol. Its IUPAC name is [4-(phosphonooxymethyl)phenyl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[4-(phosphonooxymethyl)phenyl]methyl dihydrogen phosphate
PubChem CID118583982
Molecular FormulaC8H12O8P2
Molecular Weight298.12 g/mol
Exact Mass298.00
IUPAC Name[4-(phosphonooxymethyl)phenyl]methyl dihydrogen phosphate
SMILESO=P(O)(O)OCc1ccc(COP(=O)(O)O)cc1
InChIInChI=1S/C8H12O8P2/c9-17(10,11)15-5-7-1-2-8(4-3-7)6-16-18(12,13)14/h1-4H,5-6H2,(H2,9,10,11)(H2,12,13,14)
InChIKeyNUDOCJJGZSFAPD-UHFFFAOYSA-N
XLogP0.91
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.12
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl dihydrogen phosphate;ethoxyethane
CID 67119526
(4-fluorophenyl)methoxy-methylphosphinic acid
CID 87156273
1-chloro-4-[[chloro-[(4-chlorophenyl)methoxy]phosphoryl]oxymethyl]benzene
CID 86139715
dibenzyl hydrogen phosphate;silver
CID 85301331
3-(phosphonooxymethyl)benzoic acid
CID 67041186
benzyl dihydrogen phosphate;octan-1-amine
CID 160516288
(4-methoxyphenyl)methoxy-methylphosphinic acid
CID 18801166
[hydroxy(phenylmethoxy)phosphoryl]phosphonic acid
CID 87473581
tris[(4-fluorophenyl)methyl] phosphate
CID 139934024
(4-acetyloxyphenyl)methoxy-methylphosphinic acid
CID 14959132
3-aminopropyl dibenzyl phosphate;3-aminopropyl dihydrogen phosphate
CID 159834846
2-phenylethyl(phenylmethoxy)phosphinic acid
CID 54325821

Frequently Asked Questions

What is the IUPAC name of [4-(phosphonooxymethyl)phenyl]methyl dihydrogen phosphate?
The IUPAC name of [4-(phosphonooxymethyl)phenyl]methyl dihydrogen phosphate (CID 118583982) is [4-(phosphonooxymethyl)phenyl]methyl dihydrogen phosphate.
What is the SMILES notation for [4-(phosphonooxymethyl)phenyl]methyl dihydrogen phosphate?
The canonical SMILES for [4-(phosphonooxymethyl)phenyl]methyl dihydrogen phosphate is O=P(O)(O)OCc1ccc(COP(=O)(O)O)cc1.
What is the InChIKey of [4-(phosphonooxymethyl)phenyl]methyl dihydrogen phosphate?
The InChIKey is NUDOCJJGZSFAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O8P2/c9-17(10,11)15-5-7-1-2-8(4-3-7)6-16-18(12,13)14/h1-4H,5-6H2,(H2,9,10,11)(H2,12,13,14).
What are the key properties of [4-(phosphonooxymethyl)phenyl]methyl dihydrogen phosphate?
[4-(phosphonooxymethyl)phenyl]methyl dihydrogen phosphate has a molecular weight of 298.12 g/mol, XLogP of 0.91, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(phosphonooxymethyl)phenyl]methyl dihydrogen phosphate is sourced from PubChem (CID 118583982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).