[3-(oxiran-2-ylmethyl)phenyl] dihydrogen phosphate

C9H11O5P — CID 175460272

IUPAC[3-(oxiran-2-ylmethyl)phenyl] dihydrogen phosphate
SMILESO=P(O)(O)Oc1cccc(CC2CO2)c1
InChIInChI=1S/C9H11O5P/c10-15(11,12)14-8-3-1-2-7(4-8)5-9-6-13-9/h1-4,9H,5-6H2,(H2,10,11,12)
InChIKeyUUFCNDMPLIEYLF-UHFFFAOYSA-N
MW230.16 g/mol
LogP1.10
Rot. Bonds4

About [3-(oxiran-2-ylmethyl)phenyl] dihydrogen phosphate

[3-(oxiran-2-ylmethyl)phenyl] dihydrogen phosphate (PubChem CID 175460272) has the molecular formula C9H11O5P and a molecular weight of 230.16 g/mol. Its IUPAC name is [3-(oxiran-2-ylmethyl)phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[3-(oxiran-2-ylmethyl)phenyl] dihydrogen phosphate
PubChem CID175460272
Molecular FormulaC9H11O5P
Molecular Weight230.16 g/mol
Exact Mass230.03
IUPAC Name[3-(oxiran-2-ylmethyl)phenyl] dihydrogen phosphate
SMILESO=P(O)(O)Oc1cccc(CC2CO2)c1
InChIInChI=1S/C9H11O5P/c10-15(11,12)14-8-3-1-2-7(4-8)5-9-6-13-9/h1-4,9H,5-6H2,(H2,10,11,12)
InChIKeyUUFCNDMPLIEYLF-UHFFFAOYSA-N
XLogP1.10
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.16
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(oxiran-2-ylmethyl)phenyl] dihydrogen phosphate?
The IUPAC name of [3-(oxiran-2-ylmethyl)phenyl] dihydrogen phosphate (CID 175460272) is [3-(oxiran-2-ylmethyl)phenyl] dihydrogen phosphate.
What is the SMILES notation for [3-(oxiran-2-ylmethyl)phenyl] dihydrogen phosphate?
The canonical SMILES for [3-(oxiran-2-ylmethyl)phenyl] dihydrogen phosphate is O=P(O)(O)Oc1cccc(CC2CO2)c1.
What is the InChIKey of [3-(oxiran-2-ylmethyl)phenyl] dihydrogen phosphate?
The InChIKey is UUFCNDMPLIEYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11O5P/c10-15(11,12)14-8-3-1-2-7(4-8)5-9-6-13-9/h1-4,9H,5-6H2,(H2,10,11,12).
What are the key properties of [3-(oxiran-2-ylmethyl)phenyl] dihydrogen phosphate?
[3-(oxiran-2-ylmethyl)phenyl] dihydrogen phosphate has a molecular weight of 230.16 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(oxiran-2-ylmethyl)phenyl] dihydrogen phosphate is sourced from PubChem (CID 175460272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).