1,2-dihydroperoxyethyl-(2-hydroperoxy-1-hydroxyethyl)phosphinic acid

C4H11O9P — CID 90441654

IUPAC1,2-dihydroperoxyethyl-(2-hydroperoxy-1-hydroxyethyl)phosphinic acid
SMILESO=P(O)(C(O)COO)C(COO)OO
InChIInChI=1S/C4H11O9P/c5-3(1-11-6)14(9,10)4(13-8)2-12-7/h3-8H,1-2H2,(H,9,10)
InChIKeyXLLWBNAXFLFTBN-UHFFFAOYSA-N
MW234.10 g/mol
LogP-0.63
Rot. Bonds7

About 1,2-dihydroperoxyethyl-(2-hydroperoxy-1-hydroxyethyl)phosphinic acid

1,2-dihydroperoxyethyl-(2-hydroperoxy-1-hydroxyethyl)phosphinic acid (PubChem CID 90441654) has the molecular formula C4H11O9P and a molecular weight of 234.10 g/mol. Its IUPAC name is 1,2-dihydroperoxyethyl-(2-hydroperoxy-1-hydroxyethyl)phosphinic acid.

Molecular Properties

Compound Name1,2-dihydroperoxyethyl-(2-hydroperoxy-1-hydroxyethyl)phosphinic acid
PubChem CID90441654
Molecular FormulaC4H11O9P
Molecular Weight234.10 g/mol
Exact Mass234.01
IUPAC Name1,2-dihydroperoxyethyl-(2-hydroperoxy-1-hydroxyethyl)phosphinic acid
SMILESO=P(O)(C(O)COO)C(COO)OO
InChIInChI=1S/C4H11O9P/c5-3(1-11-6)14(9,10)4(13-8)2-12-7/h3-8H,1-2H2,(H,9,10)
InChIKeyXLLWBNAXFLFTBN-UHFFFAOYSA-N
XLogP-0.63
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.10
LogP ≤ 5-0.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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 1,2-dihydroperoxyethyl-(2-hydroperoxy-1-hydroxyethyl)phosphinic acid?
The IUPAC name of 1,2-dihydroperoxyethyl-(2-hydroperoxy-1-hydroxyethyl)phosphinic acid (CID 90441654) is 1,2-dihydroperoxyethyl-(2-hydroperoxy-1-hydroxyethyl)phosphinic acid.
What is the SMILES notation for 1,2-dihydroperoxyethyl-(2-hydroperoxy-1-hydroxyethyl)phosphinic acid?
The canonical SMILES for 1,2-dihydroperoxyethyl-(2-hydroperoxy-1-hydroxyethyl)phosphinic acid is O=P(O)(C(O)COO)C(COO)OO.
What is the InChIKey of 1,2-dihydroperoxyethyl-(2-hydroperoxy-1-hydroxyethyl)phosphinic acid?
The InChIKey is XLLWBNAXFLFTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11O9P/c5-3(1-11-6)14(9,10)4(13-8)2-12-7/h3-8H,1-2H2,(H,9,10).
What are the key properties of 1,2-dihydroperoxyethyl-(2-hydroperoxy-1-hydroxyethyl)phosphinic acid?
1,2-dihydroperoxyethyl-(2-hydroperoxy-1-hydroxyethyl)phosphinic acid has a molecular weight of 234.10 g/mol, XLogP of -0.63, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydroperoxyethyl-(2-hydroperoxy-1-hydroxyethyl)phosphinic acid is sourced from PubChem (CID 90441654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).