2,2,2-tris[hydroxy(methylperoxy)phosphoryl]acetic acid

C5H13O14P3 — CID 22381018

IUPAC2,2,2-tris[hydroxy(methylperoxy)phosphoryl]acetic acid
SMILESCOOP(=O)(O)C(C(=O)O)(P(=O)(O)OOC)P(=O)(O)OOC
InChIInChI=1S/C5H13O14P3/c1-14-17-20(8,9)5(4(6)7,21(10,11)18-15-2)22(12,13)19-16-3/h1-3H3,(H,6,7)(H,8,9)(H,10,11)(H,12,13)
InChIKeyATZBQXRSDIMIRI-UHFFFAOYSA-N
MW390.07 g/mol
LogP0.01
Rot. Bonds10

About 2,2,2-tris[hydroxy(methylperoxy)phosphoryl]acetic acid

2,2,2-tris[hydroxy(methylperoxy)phosphoryl]acetic acid (PubChem CID 22381018) has the molecular formula C5H13O14P3 and a molecular weight of 390.07 g/mol. Its IUPAC name is 2,2,2-tris[hydroxy(methylperoxy)phosphoryl]acetic acid.

Molecular Properties

Compound Name2,2,2-tris[hydroxy(methylperoxy)phosphoryl]acetic acid
PubChem CID22381018
Molecular FormulaC5H13O14P3
Molecular Weight390.07 g/mol
Exact Mass389.95
IUPAC Name2,2,2-tris[hydroxy(methylperoxy)phosphoryl]acetic acid
SMILESCOOP(=O)(O)C(C(=O)O)(P(=O)(O)OOC)P(=O)(O)OOC
InChIInChI=1S/C5H13O14P3/c1-14-17-20(8,9)5(4(6)7,21(10,11)18-15-2)22(12,13)19-16-3/h1-3H3,(H,6,7)(H,8,9)(H,10,11)(H,12,13)
InChIKeyATZBQXRSDIMIRI-UHFFFAOYSA-N
XLogP0.01
TPSA204.58 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.07
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-tris[hydroxy(methylperoxy)phosphoryl]acetic acid?
The IUPAC name of 2,2,2-tris[hydroxy(methylperoxy)phosphoryl]acetic acid (CID 22381018) is 2,2,2-tris[hydroxy(methylperoxy)phosphoryl]acetic acid.
What is the SMILES notation for 2,2,2-tris[hydroxy(methylperoxy)phosphoryl]acetic acid?
The canonical SMILES for 2,2,2-tris[hydroxy(methylperoxy)phosphoryl]acetic acid is COOP(=O)(O)C(C(=O)O)(P(=O)(O)OOC)P(=O)(O)OOC.
What is the InChIKey of 2,2,2-tris[hydroxy(methylperoxy)phosphoryl]acetic acid?
The InChIKey is ATZBQXRSDIMIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13O14P3/c1-14-17-20(8,9)5(4(6)7,21(10,11)18-15-2)22(12,13)19-16-3/h1-3H3,(H,6,7)(H,8,9)(H,10,11)(H,12,13).
What are the key properties of 2,2,2-tris[hydroxy(methylperoxy)phosphoryl]acetic acid?
2,2,2-tris[hydroxy(methylperoxy)phosphoryl]acetic acid has a molecular weight of 390.07 g/mol, XLogP of 0.01, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-tris[hydroxy(methylperoxy)phosphoryl]acetic acid is sourced from PubChem (CID 22381018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).